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/CDK4_2-22ff0414/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4_2-22ff0414/inputs/seq.fa: 2 curr_seq: _GAACUGACCGGGAGAUCAAUU_ curr_seq: _UUGAUCUCCCGGUCAGUUCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAACUGACCGGGAGAUCAAUU chainId: B, chainSeq: UUGAUCUCCCGGUCAGUUCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDK4_2-22ff0414/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4_2-22ff0414/inputs/seq.fa: 2 curr_seq: _GAACUGACCGGGAGAUCAAUU_ curr_seq: _UUGAUCUCCCGGUCAGUUCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAACUGACCGGGAGAUCAAUU chainId: B, chainSeq: UUGAUCUCCCGGUCAGUUCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDK4_2-22ff0414/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4_2-22ff0414/inputs/seq.fa: 2 curr_seq: _GAACUGACCGGGAGAUCAAUU_ curr_seq: _UUGAUCUCCCGGUCAGUUCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAACUGACCGGGAGAUCAAUU chainId: B, chainSeq: UUGAUCUCCCGGUCAGUUCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDK4_2-22ff0414/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4_2-22ff0414/inputs/seq.fa: 2 curr_seq: _GAACUGACCGGGAGAUCAAUU_ curr_seq: _UUGAUCUCCCGGUCAGUUCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAACUGACCGGGAGAUCAAUU chainId: B, chainSeq: UUGAUCUCCCGGUCAGUUCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDK4_2-22ff0414/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4_2-22ff0414/inputs/seq.fa: 2 curr_seq: _GAACUGACCGGGAGAUCAAUU_ curr_seq: _UUGAUCUCCCGGUCAGUUCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAACUGACCGGGAGAUCAAUU chainId: B, chainSeq: UUGAUCUCCCGGUCAGUUCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDK4_2-22ff0414/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4_2-22ff0414/inputs/seq.fa: 2 curr_seq: _GAACUGACCGGGAGAUCAAUU_ curr_seq: _UUGAUCUCCCGGUCAGUUCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAACUGACCGGGAGAUCAAUU chainId: B, chainSeq: UUGAUCUCCCGGUCAGUUCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDK4_2-22ff0414/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4_2-22ff0414/inputs/seq.fa: 2 curr_seq: _GAACUGACCGGGAGAUCAAUU_ curr_seq: _UUGAUCUCCCGGUCAGUUCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAACUGACCGGGAGAUCAAUU chainId: B, chainSeq: UUGAUCUCCCGGUCAGUUCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDK4_2-22ff0414/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4_2-22ff0414/inputs/seq.fa: 2 curr_seq: _GAACUGACCGGGAGAUCAAUU_ curr_seq: _UUGAUCUCCCGGUCAGUUCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAACUGACCGGGAGAUCAAUU chainId: B, chainSeq: UUGAUCUCCCGGUCAGUUCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDK4_2-22ff0414/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4_2-22ff0414/inputs/seq.fa: 2 curr_seq: _GAACUGACCGGGAGAUCAAUU_ curr_seq: _UUGAUCUCCCGGUCAGUUCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAACUGACCGGGAGAUCAAUU chainId: B, chainSeq: UUGAUCUCCCGGUCAGUUCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDK4_2-22ff0414/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4_2-22ff0414/inputs/seq.fa: 2 curr_seq: _GAACUGACCGGGAGAUCAAUU_ curr_seq: _UUGAUCUCCCGGUCAGUUCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAACUGACCGGGAGAUCAAUU chainId: B, chainSeq: UUGAUCUCCCGGUCAGUUCGG 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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: 644.475058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.475058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.361022 (E_RNA) where: Base-Base interactions energy: -4.761 where: short stacking energy: -4.761 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: 746.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 644.475058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.475058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.361022 (E_RNA) where: Base-Base interactions energy: -4.761 where: short stacking energy: -4.761 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: 746.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 644.475058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.475058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.361022 (E_RNA) where: Base-Base interactions energy: -4.761 where: short stacking energy: -4.761 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: 746.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 644.475058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.475058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.361022 (E_RNA) where: Base-Base interactions energy: -4.761 where: short stacking energy: -4.761 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: 746.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 644.475058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.475058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.361022 (E_RNA) where: Base-Base interactions energy: -4.761 where: short stacking energy: -4.761 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: 746.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 644.475058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.475058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.361022 (E_RNA) where: Base-Base interactions energy: -4.761 where: short stacking energy: -4.761 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: 746.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.670 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 644.475058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.475058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.361022 (E_RNA) where: Base-Base interactions energy: -4.761 where: short stacking energy: -4.761 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: 746.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.670 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 644.475058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.475058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.361022 (E_RNA) where: Base-Base interactions energy: -4.761 where: short stacking energy: -4.761 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: 746.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 644.475058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.475058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.361022 (E_RNA) where: Base-Base interactions energy: -4.761 where: short stacking energy: -4.761 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: 746.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.670 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 644.475058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.475058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.361022 (E_RNA) where: Base-Base interactions energy: -4.761 where: short stacking energy: -4.761 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: 746.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.670 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -383.337530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.337530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.235008 (E_RNA) where: Base-Base interactions energy: -277.899 where: short stacking energy: -92.393 Base-Backbone interact. energy: -0.358 local terms energy: -112.236280 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -367.272531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.272531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.615145 (E_RNA) where: Base-Base interactions energy: -262.304 where: short stacking energy: -96.889 Base-Backbone interact. energy: -0.321 local terms energy: -116.201515 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 11.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -332.679981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.679981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.338040 (E_RNA) where: Base-Base interactions energy: -242.084 where: short stacking energy: -77.653 Base-Backbone interact. energy: -0.713 local terms energy: -101.462035 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -4.241 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 10.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -341.085605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.085605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.462440 (E_RNA) where: Base-Base interactions energy: -245.035 where: short stacking energy: -74.277 Base-Backbone interact. energy: -0.914 local terms energy: -109.241697 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 13.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -313.847697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.847697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.366659 (E_RNA) where: Base-Base interactions energy: -223.672 where: short stacking energy: -69.518 Base-Backbone interact. energy: 0.485 local terms energy: -96.415685 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -12.805 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -332.573681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.573681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.237727 (E_RNA) where: Base-Base interactions energy: -237.808 where: short stacking energy: -78.061 Base-Backbone interact. energy: -0.012 local terms energy: -101.904987 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -21.138 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -290.563212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.563212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.683838 (E_RNA) where: Base-Base interactions energy: -206.051 where: short stacking energy: -74.091 Base-Backbone interact. energy: -0.998 local terms energy: -95.039979 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 11.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -326.077826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.077826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.791092 (E_RNA) where: Base-Base interactions energy: -238.805 where: short stacking energy: -89.986 Base-Backbone interact. energy: -0.836 local terms energy: -96.480351 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -265.561486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.561486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.627504 (E_RNA) where: Base-Base interactions energy: -198.467 where: short stacking energy: -73.300 Base-Backbone interact. energy: -0.456 local terms energy: -82.703722 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -15.249 Dist. restrs. and SS energy: 16.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -233.140731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.140731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.443387 (E_RNA) where: Base-Base interactions energy: -146.856 where: short stacking energy: -58.611 Base-Backbone interact. energy: -0.511 local terms energy: -108.376377 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 20.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -389.665799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.665799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.335656 (E_RNA) where: Base-Base interactions energy: -289.813 where: short stacking energy: -93.294 Base-Backbone interact. energy: -1.033 local terms energy: -103.489936 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 4.670 (S_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: 3 Temperature: 0.950000 Total energy: -394.894988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.894988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.550327 (E_RNA) where: Base-Base interactions energy: -292.670 where: short stacking energy: -102.836 Base-Backbone interact. energy: -0.192 local terms energy: -111.903932 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -342.724024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.724024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.101766 (E_RNA) where: Base-Base interactions energy: -258.478 where: short stacking energy: -87.428 Base-Backbone interact. energy: -0.770 local terms energy: -95.361535 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 9.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -396.240840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.240840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.050253 (E_RNA) where: Base-Base interactions energy: -280.064 where: short stacking energy: -91.240 Base-Backbone interact. energy: -0.622 local terms energy: -119.364371 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -390.109015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.109015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.767786 (E_RNA) where: Base-Base interactions energy: -276.858 where: short stacking energy: -82.893 Base-Backbone interact. energy: -0.436 local terms energy: -114.519492 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -18.094 Dist. restrs. and SS energy: 1.659 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -317.738611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.738611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.912999 (E_RNA) where: Base-Base interactions energy: -231.816 where: short stacking energy: -88.095 Base-Backbone interact. energy: -1.044 local terms energy: -99.551017 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 14.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -352.113853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.113853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.947129 (E_RNA) where: Base-Base interactions energy: -253.353 where: short stacking energy: -79.102 Base-Backbone interact. energy: 1.063 local terms energy: -103.855855 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -390.209354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.209354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.307182 (E_RNA) where: Base-Base interactions energy: -296.039 where: short stacking energy: -100.494 Base-Backbone interact. energy: 1.744 local terms energy: -99.012850 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -273.209105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.209105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.962348 (E_RNA) where: Base-Base interactions energy: -204.244 where: short stacking energy: -69.494 Base-Backbone interact. energy: 3.813 local terms energy: -90.530613 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -11.604 Dist. restrs. and SS energy: 17.753 (S_DIST_RNA) chem. 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: -250.741886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.741886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.125602 (E_RNA) where: Base-Base interactions energy: -170.484 where: short stacking energy: -64.135 Base-Backbone interact. energy: -0.252 local terms energy: -92.389255 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 12.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -431.699994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.699994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.816150 (E_RNA) where: Base-Base interactions energy: -320.171 where: short stacking energy: -110.731 Base-Backbone interact. energy: -1.333 local terms energy: -117.312608 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -388.414635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.414635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.997401 (E_RNA) where: Base-Base interactions energy: -283.947 where: short stacking energy: -77.347 Base-Backbone interact. energy: -0.448 local terms energy: -107.257688 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -412.998073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.998073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.512404 (E_RNA) where: Base-Base interactions energy: -287.556 where: short stacking energy: -95.908 Base-Backbone interact. energy: -0.189 local terms energy: -128.618281 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -363.988041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.988041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.241791 (E_RNA) where: Base-Base interactions energy: -258.396 where: short stacking energy: -81.885 Base-Backbone interact. energy: -0.201 local terms energy: -113.591287 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.947 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -375.964794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.964794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.615275 (E_RNA) where: Base-Base interactions energy: -280.161 where: short stacking energy: -104.698 Base-Backbone interact. energy: -0.343 local terms energy: -102.111154 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 6.650 (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: 4 Temperature: 1.150000 Total energy: -347.017043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.017043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.628130 (E_RNA) where: Base-Base interactions energy: -259.282 where: short stacking energy: -94.188 Base-Backbone interact. energy: 1.132 local terms energy: -97.237075 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -418.175803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.175803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.549287 (E_RNA) where: Base-Base interactions energy: -295.397 where: short stacking energy: -105.890 Base-Backbone interact. energy: 0.000 local terms energy: -128.537617 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -356.957069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.957069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.726862 (E_RNA) where: Base-Base interactions energy: -253.858 where: short stacking energy: -89.928 Base-Backbone interact. energy: -0.084 local terms energy: -105.784540 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -360.004652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.004652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.577552 (E_RNA) where: Base-Base interactions energy: -258.624 where: short stacking energy: -88.679 Base-Backbone interact. energy: 2.073 local terms energy: -111.389516 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -278.883639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.883639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.586579 (E_RNA) where: Base-Base interactions energy: -207.613 where: short stacking energy: -73.050 Base-Backbone interact. energy: -0.787 local terms energy: -85.186180 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 14.703 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -454.858489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.858489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.498479 (E_RNA) where: Base-Base interactions energy: -334.802 where: short stacking energy: -124.195 Base-Backbone interact. energy: -0.986 local terms energy: -124.710016 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -27.598 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -448.690079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.690079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.759543 (E_RNA) where: Base-Base interactions energy: -317.724 where: short stacking energy: -118.280 Base-Backbone interact. energy: -0.828 local terms energy: -133.233729 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -394.141340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.141340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.177046 (E_RNA) where: Base-Base interactions energy: -287.071 where: short stacking energy: -88.342 Base-Backbone interact. energy: -1.176 local terms energy: -112.590417 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -397.844586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.844586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.986304 (E_RNA) where: Base-Base interactions energy: -295.862 where: short stacking energy: -110.825 Base-Backbone interact. energy: 0.558 local terms energy: -113.682723 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 11.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -373.517007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.517007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.713326 (E_RNA) where: Base-Base interactions energy: -259.221 where: short stacking energy: -93.372 Base-Backbone interact. energy: -0.857 local terms energy: -118.635176 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -24.714 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: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -462.366957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.366957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.792330 (E_RNA) where: Base-Base interactions energy: -341.024 where: short stacking energy: -121.668 Base-Backbone interact. energy: 0.969 local terms energy: -124.737190 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -393.001099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.001099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.579050 (E_RNA) where: Base-Base interactions energy: -304.682 where: short stacking energy: -104.441 Base-Backbone interact. energy: 0.664 local terms energy: -95.561672 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -19.689 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -396.929202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.929202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.822128 (E_RNA) where: Base-Base interactions energy: -296.128 where: short stacking energy: -108.042 Base-Backbone interact. energy: 0.090 local terms energy: -109.784654 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -30.003 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -377.296835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.296835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.550441 (E_RNA) where: Base-Base interactions energy: -283.433 where: short stacking energy: -115.352 Base-Backbone interact. energy: 0.337 local terms energy: -99.453905 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -29.534 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -319.736196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.736196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.941104 (E_RNA) where: Base-Base interactions energy: -240.748 where: short stacking energy: -86.338 Base-Backbone interact. energy: -1.086 local terms energy: -94.106992 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 16.205 (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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -446.408989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.408989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.023842 (E_RNA) where: Base-Base interactions energy: -319.050 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.084 local terms energy: -131.889314 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 4.615 (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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -455.147227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.147227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.007767 (E_RNA) where: Base-Base interactions energy: -334.196 where: short stacking energy: -114.833 Base-Backbone interact. energy: -1.017 local terms energy: -125.794683 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -29.585 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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -405.703711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.703711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.341589 (E_RNA) where: Base-Base interactions energy: -300.757 where: short stacking energy: -111.153 Base-Backbone interact. energy: -0.445 local terms energy: -110.911377 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -384.173384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.173384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.044930 (E_RNA) where: Base-Base interactions energy: -292.465 where: short stacking energy: -101.658 Base-Backbone interact. energy: -0.185 local terms energy: -96.394633 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -449.339723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.339723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.043350 (E_RNA) where: Base-Base interactions energy: -322.803 where: short stacking energy: -125.966 Base-Backbone interact. energy: -0.658 local terms energy: -131.582319 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -35.069 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -371.813737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.813737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.247802 (E_RNA) where: Base-Base interactions energy: -279.269 where: short stacking energy: -83.873 Base-Backbone interact. energy: -0.421 local terms energy: -98.408490 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -7.559 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.851 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -450.543368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.543368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.945754 (E_RNA) where: Base-Base interactions energy: -334.071 where: short stacking energy: -128.146 Base-Backbone interact. energy: 0.115 local terms energy: -122.989743 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -35.462 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: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -374.808722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.808722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.864424 (E_RNA) where: Base-Base interactions energy: -282.466 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.570 local terms energy: -99.197600 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -382.823975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.823975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.591956 (E_RNA) where: Base-Base interactions energy: -279.213 where: short stacking energy: -96.692 Base-Backbone interact. energy: -0.514 local terms energy: -108.865152 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -27.470 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -313.499107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.499107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.778183 (E_RNA) where: Base-Base interactions energy: -233.071 where: short stacking energy: -91.142 Base-Backbone interact. energy: -0.617 local terms energy: -98.090010 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -23.570 Dist. restrs. and SS energy: 18.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -457.499094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.499094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.325950 (E_RNA) where: Base-Base interactions energy: -326.224 where: short stacking energy: -120.874 Base-Backbone interact. energy: -0.092 local terms energy: -135.010557 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -446.538305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.538305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.164463 (E_RNA) where: Base-Base interactions energy: -333.682 where: short stacking energy: -119.975 Base-Backbone interact. energy: -0.496 local terms energy: -119.985831 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -396.774735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.774735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.771200 (E_RNA) where: Base-Base interactions energy: -283.183 where: short stacking energy: -105.567 Base-Backbone interact. energy: -0.231 local terms energy: -119.357268 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 5.996 (S_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: 7 Temperature: 1.050000 Total energy: -406.490536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.490536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.646907 (E_RNA) where: Base-Base interactions energy: -293.248 where: short stacking energy: -106.733 Base-Backbone interact. energy: -0.396 local terms energy: -117.246496 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -430.034550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.034550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.046058 (E_RNA) where: Base-Base interactions energy: -328.773 where: short stacking energy: -118.928 Base-Backbone interact. energy: -0.541 local terms energy: -105.731939 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -26.453 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: 7 Temperature: 1.150000 Total energy: -446.238809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.238809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.211339 (E_RNA) where: Base-Base interactions energy: -329.071 where: short stacking energy: -125.282 Base-Backbone interact. energy: -0.868 local terms energy: -128.272125 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 11.973 (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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -436.762971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.762971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.930161 (E_RNA) where: Base-Base interactions energy: -322.181 where: short stacking energy: -125.059 Base-Backbone interact. energy: -0.278 local terms energy: -123.183642 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -396.344732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.344732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.684922 (E_RNA) where: Base-Base interactions energy: -282.315 where: short stacking energy: -120.970 Base-Backbone interact. energy: 0.650 local terms energy: -124.019476 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -427.543923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.543923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.153597 (E_RNA) where: Base-Base interactions energy: -314.695 where: short stacking energy: -116.196 Base-Backbone interact. energy: -1.086 local terms energy: -115.372328 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -294.897736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.897736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.550746 (E_RNA) where: Base-Base interactions energy: -218.417 where: short stacking energy: -81.043 Base-Backbone interact. energy: -0.433 local terms energy: -87.700559 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 11.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -461.375730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.375730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.230221 (E_RNA) where: Base-Base interactions energy: -337.207 where: short stacking energy: -113.556 Base-Backbone interact. energy: -0.610 local terms energy: -128.353595 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -446.722511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.722511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.668743 (E_RNA) where: Base-Base interactions energy: -327.343 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.260 local terms energy: -124.066041 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -406.783807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.783807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.072809 (E_RNA) where: Base-Base interactions energy: -286.657 where: short stacking energy: -96.207 Base-Backbone interact. energy: -0.401 local terms energy: -125.014583 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -22.111 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -419.601668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.601668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.703001 (E_RNA) where: Base-Base interactions energy: -296.571 where: short stacking energy: -103.530 Base-Backbone interact. energy: -1.258 local terms energy: -124.873260 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -450.184202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.184202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.483995 (E_RNA) where: Base-Base interactions energy: -322.218 where: short stacking energy: -122.857 Base-Backbone interact. energy: -0.444 local terms energy: -131.822206 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -453.339106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.339106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.826903 (E_RNA) where: Base-Base interactions energy: -331.883 where: short stacking energy: -128.258 Base-Backbone interact. energy: -2.141 local terms energy: -125.802868 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -32.681 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: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -457.245572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.245572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.169238 (E_RNA) where: Base-Base interactions energy: -330.206 where: short stacking energy: -135.198 Base-Backbone interact. energy: -0.389 local terms energy: -130.573343 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -412.014514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.014514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.967722 (E_RNA) where: Base-Base interactions energy: -300.586 where: short stacking energy: -115.810 Base-Backbone interact. energy: -0.296 local terms energy: -119.117107 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -438.600573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.600573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.538694 (E_RNA) where: Base-Base interactions energy: -333.642 where: short stacking energy: -119.067 Base-Backbone interact. energy: -0.384 local terms energy: -108.512635 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -338.106152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.106152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.026025 (E_RNA) where: Base-Base interactions energy: -239.970 where: short stacking energy: -105.044 Base-Backbone interact. energy: -0.148 local terms energy: -115.908084 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 17.920 (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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -483.528228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.528228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.410002 (E_RNA) where: Base-Base interactions energy: -351.081 where: short stacking energy: -136.273 Base-Backbone interact. energy: -1.207 local terms energy: -136.121499 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -477.162179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.162179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.508255 (E_RNA) where: Base-Base interactions energy: -339.477 where: short stacking energy: -137.109 Base-Backbone interact. energy: -1.019 local terms energy: -143.011874 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -422.357492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.357492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.691332 (E_RNA) where: Base-Base interactions energy: -311.887 where: short stacking energy: -111.102 Base-Backbone interact. energy: -1.079 local terms energy: -116.724792 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -24.860 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: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -466.565111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.565111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.377213 (E_RNA) where: Base-Base interactions energy: -348.470 where: short stacking energy: -123.299 Base-Backbone interact. energy: -0.385 local terms energy: -122.522135 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 4.812 (S_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: -430.177236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.177236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.954984 (E_RNA) where: Base-Base interactions energy: -314.145 where: short stacking energy: -125.470 Base-Backbone interact. energy: -1.208 local terms energy: -121.601744 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 6.778 (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: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -472.409558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.409558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.718603 (E_RNA) where: Base-Base interactions energy: -342.167 where: short stacking energy: -128.700 Base-Backbone interact. energy: -0.420 local terms energy: -132.453172 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -456.275791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.275791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.552287 (E_RNA) where: Base-Base interactions energy: -342.391 where: short stacking energy: -124.146 Base-Backbone interact. energy: -0.408 local terms energy: -117.753936 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -396.846848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.846848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.130644 (E_RNA) where: Base-Base interactions energy: -290.727 where: short stacking energy: -118.085 Base-Backbone interact. energy: -0.728 local terms energy: -112.676076 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 7.284 (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: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -436.451019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.451019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.790108 (E_RNA) where: Base-Base interactions energy: -320.111 where: short stacking energy: -110.499 Base-Backbone interact. energy: -0.281 local terms energy: -119.941871 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -388.762103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.762103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.975346 (E_RNA) where: Base-Base interactions energy: -280.637 where: short stacking energy: -121.517 Base-Backbone interact. energy: -0.232 local terms energy: -115.107082 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 7.213 (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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -480.573498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.573498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.073950 (E_RNA) where: Base-Base interactions energy: -345.273 where: short stacking energy: -132.700 Base-Backbone interact. energy: 1.702 local terms energy: -143.056622 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -466.241106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.241106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.389991 (E_RNA) where: Base-Base interactions energy: -336.025 where: short stacking energy: -138.195 Base-Backbone interact. energy: -0.274 local terms energy: -137.090852 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -490.431322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.431322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.151683 (E_RNA) where: Base-Base interactions energy: -367.562 where: short stacking energy: -135.451 Base-Backbone interact. energy: -0.000 local terms energy: -125.589309 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -409.531480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.531480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.281632 (E_RNA) where: Base-Base interactions energy: -305.159 where: short stacking energy: -106.375 Base-Backbone interact. energy: -1.487 local terms energy: -112.636036 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 9.750 (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: 10 Temperature: 1.100000 Total energy: -488.229406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.229406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.751847 (E_RNA) where: Base-Base interactions energy: -359.571 where: short stacking energy: -136.939 Base-Backbone interact. energy: 1.450 local terms energy: -132.023604 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -420.714067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.714067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.467569 (E_RNA) where: Base-Base interactions energy: -293.594 where: short stacking energy: -110.533 Base-Backbone interact. energy: -1.240 local terms energy: -130.633092 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -26.208 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: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -482.190074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.190074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.732468 (E_RNA) where: Base-Base interactions energy: -344.770 where: short stacking energy: -125.170 Base-Backbone interact. energy: -0.391 local terms energy: -138.571670 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -411.816215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.816215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.569622 (E_RNA) where: Base-Base interactions energy: -292.231 where: short stacking energy: -109.031 Base-Backbone interact. energy: 5.953 local terms energy: -133.403460 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -457.488087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.488087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.291793 (E_RNA) where: Base-Base interactions energy: -339.825 where: short stacking energy: -124.564 Base-Backbone interact. energy: -0.553 local terms energy: -117.913248 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -472.797746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.797746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.436618 (E_RNA) where: Base-Base interactions energy: -352.082 where: short stacking energy: -131.024 Base-Backbone interact. energy: 1.752 local terms energy: -123.106423 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -475.453955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.453955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.254459 (E_RNA) where: Base-Base interactions energy: -348.994 where: short stacking energy: -136.163 Base-Backbone interact. energy: -0.674 local terms energy: -132.159851 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -508.419128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.419128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.996989 (E_RNA) where: Base-Base interactions energy: -373.274 where: short stacking energy: -140.539 Base-Backbone interact. energy: -0.338 local terms energy: -137.385395 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -462.346811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.346811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.654699 (E_RNA) where: Base-Base interactions energy: -331.547 where: short stacking energy: -132.175 Base-Backbone interact. energy: 0.793 local terms energy: -138.900867 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -507.210221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.210221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.780205 (E_RNA) where: Base-Base interactions energy: -380.706 where: short stacking energy: -145.214 Base-Backbone interact. energy: 0.675 local terms energy: -131.263774 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -400.040326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.040326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.430743 (E_RNA) where: Base-Base interactions energy: -286.149 where: short stacking energy: -104.534 Base-Backbone interact. energy: -0.891 local terms energy: -120.490091 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -513.622362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.622362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.232375 (E_RNA) where: Base-Base interactions energy: -378.040 where: short stacking energy: -142.051 Base-Backbone interact. energy: -0.730 local terms energy: -135.462329 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -445.648833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.648833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.622942 (E_RNA) where: Base-Base interactions energy: -323.448 where: short stacking energy: -111.112 Base-Backbone interact. energy: -1.619 local terms energy: -126.556027 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -30.831 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: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -433.417548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.417548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.698963 (E_RNA) where: Base-Base interactions energy: -325.033 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.750 local terms energy: -109.916005 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 2.281 (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: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -412.730154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.730154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.730685 (E_RNA) where: Base-Base interactions energy: -294.007 where: short stacking energy: -103.925 Base-Backbone interact. energy: -0.076 local terms energy: -122.647719 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -483.784598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.784598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.321209 (E_RNA) where: Base-Base interactions energy: -368.878 where: short stacking energy: -140.175 Base-Backbone interact. energy: -0.004 local terms energy: -115.439234 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -515.796366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.796366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.310543 (E_RNA) where: Base-Base interactions energy: -377.458 where: short stacking energy: -136.112 Base-Backbone interact. energy: -0.846 local terms energy: -139.007513 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -472.298213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.298213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.515107 (E_RNA) where: Base-Base interactions energy: -344.934 where: short stacking energy: -128.361 Base-Backbone interact. energy: -1.764 local terms energy: -130.161343 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -514.018801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.018801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.096113 (E_RNA) where: Base-Base interactions energy: -390.925 where: short stacking energy: -139.598 Base-Backbone interact. energy: -0.170 local terms energy: -125.225552 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -446.687967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.687967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.728946 (E_RNA) where: Base-Base interactions energy: -327.593 where: short stacking energy: -117.842 Base-Backbone interact. energy: -0.403 local terms energy: -121.733001 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -24.640 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: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -518.004181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.004181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.570613 (E_RNA) where: Base-Base interactions energy: -384.075 where: short stacking energy: -148.088 Base-Backbone interact. energy: -0.309 local terms energy: -134.186667 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -394.350829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.350829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.481467 (E_RNA) where: Base-Base interactions energy: -294.978 where: short stacking energy: -102.054 Base-Backbone interact. energy: -0.300 local terms energy: -108.202960 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -501.134065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.134065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.816232 (E_RNA) where: Base-Base interactions energy: -366.395 where: short stacking energy: -140.022 Base-Backbone interact. energy: -0.312 local terms energy: -135.109655 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -428.183989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.183989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.498284 (E_RNA) where: Base-Base interactions energy: -315.159 where: short stacking energy: -121.036 Base-Backbone interact. energy: 1.606 local terms energy: -121.793631 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -514.904775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.904775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.733685 (E_RNA) where: Base-Base interactions energy: -374.269 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.003 local terms energy: -141.462375 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -388.543765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.543765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.374006 (E_RNA) where: Base-Base interactions energy: -295.713 where: short stacking energy: -114.482 Base-Backbone interact. energy: 1.231 local terms energy: -97.891709 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 3.830 (S_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: 13 Temperature: 0.900000 Total energy: -525.714765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.714765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.429302 (E_RNA) where: Base-Base interactions energy: -383.602 where: short stacking energy: -138.275 Base-Backbone interact. energy: 0.543 local terms energy: -144.370752 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 1.715 (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: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -523.680579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.680579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.327761 (E_RNA) where: Base-Base interactions energy: -383.941 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.706 local terms energy: -139.855902 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.647 (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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -484.239411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.239411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.877078 (E_RNA) where: Base-Base interactions energy: -361.884 where: short stacking energy: -136.157 Base-Backbone interact. energy: -0.983 local terms energy: -125.389981 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -537.222279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.222279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.881796 (E_RNA) where: Base-Base interactions energy: -391.960 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.136 local terms energy: -145.785513 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -446.150362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.717169 (E_RNA) where: Base-Base interactions energy: -318.362 where: short stacking energy: -119.025 Base-Backbone interact. energy: -0.585 local terms energy: -130.770915 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 3.567 (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: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -531.474970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.474970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.891500 (E_RNA) where: Base-Base interactions energy: -391.397 where: short stacking energy: -150.160 Base-Backbone interact. energy: -0.249 local terms energy: -140.244900 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -397.686690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.686690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.486002 (E_RNA) where: Base-Base interactions energy: -290.073 where: short stacking energy: -100.343 Base-Backbone interact. energy: -0.064 local terms energy: -115.348920 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 7.799 (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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -533.061813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.061813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.778467 (E_RNA) where: Base-Base interactions energy: -387.088 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.001 local terms energy: -146.688836 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -416.492801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.492801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.838769 (E_RNA) where: Base-Base interactions energy: -307.200 where: short stacking energy: -121.333 Base-Backbone interact. energy: -1.227 local terms energy: -118.886164 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 9.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -440.528983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.528983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.293024 (E_RNA) where: Base-Base interactions energy: -314.291 where: short stacking energy: -119.225 Base-Backbone interact. energy: -1.144 local terms energy: -131.857959 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -532.003841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.003841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.558985 (E_RNA) where: Base-Base interactions energy: -395.307 where: short stacking energy: -141.618 Base-Backbone interact. energy: -0.144 local terms energy: -139.219765 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -506.999614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.999614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.937881 (E_RNA) where: Base-Base interactions energy: -378.300 where: short stacking energy: -139.258 Base-Backbone interact. energy: -1.073 local terms energy: -130.564553 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -549.727573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.727573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.032516 (E_RNA) where: Base-Base interactions energy: -401.902 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.064 local terms energy: -148.066863 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -473.167120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.167120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.161984 (E_RNA) where: Base-Base interactions energy: -349.479 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.535 local terms energy: -131.088415 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -524.315704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.315704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.165061 (E_RNA) where: Base-Base interactions energy: -397.492 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.234 local terms energy: -127.439206 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -446.124174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.124174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.356649 (E_RNA) where: Base-Base interactions energy: -324.321 where: short stacking energy: -125.991 Base-Backbone interact. energy: -0.021 local terms energy: -126.015488 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -539.229015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.229015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.582333 (E_RNA) where: Base-Base interactions energy: -399.180 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.010 local terms energy: -140.391547 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -438.843781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.843781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.104052 (E_RNA) where: Base-Base interactions energy: -330.210 where: short stacking energy: -125.249 Base-Backbone interact. energy: -1.219 local terms energy: -110.674910 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -443.361230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.361230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.945985 (E_RNA) where: Base-Base interactions energy: -324.335 where: short stacking energy: -119.650 Base-Backbone interact. energy: -0.752 local terms energy: -122.859175 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 4.585 (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: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -407.546970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.546970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.713753 (E_RNA) where: Base-Base interactions energy: -306.022 where: short stacking energy: -108.869 Base-Backbone interact. energy: -0.435 local terms energy: -105.256177 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -10.333 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 4.167 (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: 15 Temperature: 0.900000 Total energy: -535.682418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.682418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.950834 (E_RNA) where: Base-Base interactions energy: -387.573 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.063 local terms energy: -149.903586 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -553.132172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.132172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.325240 (E_RNA) where: Base-Base interactions energy: -404.692 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.205 local terms energy: -148.591751 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -506.463445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.463445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.247428 (E_RNA) where: Base-Base interactions energy: -362.335 where: short stacking energy: -139.639 Base-Backbone interact. energy: -0.626 local terms energy: -148.286672 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 4.784 (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: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -549.509049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.509049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.843433 (E_RNA) where: Base-Base interactions energy: -396.283 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.010 local terms energy: -153.550266 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -459.901338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.901338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.197484 (E_RNA) where: Base-Base interactions energy: -345.401 where: short stacking energy: -139.238 Base-Backbone interact. energy: 3.954 local terms energy: -127.160058 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 8.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -527.029988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.029988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.290040 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -148.618 Base-Backbone interact. energy: -0.124 local terms energy: -137.566326 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -432.755783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.755783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.146505 (E_RNA) where: Base-Base interactions energy: -310.099 where: short stacking energy: -118.498 Base-Backbone interact. energy: 0.026 local terms energy: -128.072943 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -32.673 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: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -453.742915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.742915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.856228 (E_RNA) where: Base-Base interactions energy: -336.894 where: short stacking energy: -121.094 Base-Backbone interact. energy: -0.436 local terms energy: -118.689486 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -447.224096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.224096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.680857 (E_RNA) where: Base-Base interactions energy: -334.604 where: short stacking energy: -119.045 Base-Backbone interact. energy: 4.389 local terms energy: -119.465818 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -380.629781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.629781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.366687 (E_RNA) where: Base-Base interactions energy: -277.830 where: short stacking energy: -110.623 Base-Backbone interact. energy: -0.037 local terms energy: -114.499053 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 11.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -559.159043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.159043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.278493 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.002 local terms energy: -153.216325 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -540.958325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.958325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.200635 (E_RNA) where: Base-Base interactions energy: -399.501 where: short stacking energy: -154.174 Base-Backbone interact. energy: 1.046 local terms energy: -142.745675 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -547.879283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.879283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.129987 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.001 local terms energy: -143.314862 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -488.609956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.609956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.665392 (E_RNA) where: Base-Base interactions energy: -364.342 where: short stacking energy: -136.266 Base-Backbone interact. energy: -1.268 local terms energy: -126.055222 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 3.055 (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: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -541.093852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.093852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.277018 (E_RNA) where: Base-Base interactions energy: -386.686 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.034 local terms energy: -154.557462 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -466.863488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.863488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.837321 (E_RNA) where: Base-Base interactions energy: -332.837 where: short stacking energy: -134.627 Base-Backbone interact. energy: -1.183 local terms energy: -139.816780 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 6.974 (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: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -472.355432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.355432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.972699 (E_RNA) where: Base-Base interactions energy: -335.893 where: short stacking energy: -129.128 Base-Backbone interact. energy: -0.084 local terms energy: -139.995200 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -423.751389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.751389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.801096 (E_RNA) where: Base-Base interactions energy: -309.945 where: short stacking energy: -118.251 Base-Backbone interact. energy: -0.015 local terms energy: -116.840482 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -455.023095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.023095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.856573 (E_RNA) where: Base-Base interactions energy: -337.948 where: short stacking energy: -132.047 Base-Backbone interact. energy: -1.018 local terms energy: -117.890920 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 1.833 (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: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -421.479642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.479642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.139853 (E_RNA) where: Base-Base interactions energy: -298.152 where: short stacking energy: -113.355 Base-Backbone interact. energy: -0.408 local terms energy: -127.579868 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -550.490894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.490894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.745137 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.063 local terms energy: -151.188840 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -560.871914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.871914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.964621 (E_RNA) where: Base-Base interactions energy: -402.728 where: short stacking energy: -158.517 Base-Backbone interact. energy: -1.355 local terms energy: -156.881574 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -540.935928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.935928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.228472 (E_RNA) where: Base-Base interactions energy: -391.516 where: short stacking energy: -147.838 Base-Backbone interact. energy: -0.059 local terms energy: -150.508503 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -542.915199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.915199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.161657 (E_RNA) where: Base-Base interactions energy: -400.354 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.005 local terms energy: -142.803066 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -484.686254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.686254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.945804 (E_RNA) where: Base-Base interactions energy: -350.894 where: short stacking energy: -132.049 Base-Backbone interact. energy: -0.811 local terms energy: -135.241113 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -464.651402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.651402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.439983 (E_RNA) where: Base-Base interactions energy: -342.284 where: short stacking energy: -132.806 Base-Backbone interact. energy: 0.121 local terms energy: -127.367171 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -485.770575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.770575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.972423 (E_RNA) where: Base-Base interactions energy: -349.068 where: short stacking energy: -121.529 Base-Backbone interact. energy: -0.436 local terms energy: -138.020588 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -467.189918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.189918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.029184 (E_RNA) where: Base-Base interactions energy: -343.755 where: short stacking energy: -132.319 Base-Backbone interact. energy: 2.099 local terms energy: -128.373618 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 2.839 (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: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -413.676850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.676850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.357101 (E_RNA) where: Base-Base interactions energy: -302.132 where: short stacking energy: -128.050 Base-Backbone interact. energy: 0.554 local terms energy: -117.779439 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -32.107 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: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -435.874277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.874277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.616291 (E_RNA) where: Base-Base interactions energy: -333.359 where: short stacking energy: -126.041 Base-Backbone interact. energy: 4.124 local terms energy: -112.381401 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 5.742 (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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -574.920503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.920503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.223435 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.005 local terms energy: -153.640686 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -573.249208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.249208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.303519 (E_RNA) where: Base-Base interactions energy: -407.935 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.004 local terms energy: -165.364548 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -555.134164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.134164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.752495 (E_RNA) where: Base-Base interactions energy: -402.398 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.004 local terms energy: -153.350597 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -536.251769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.251769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.438529 (E_RNA) where: Base-Base interactions energy: -391.663 where: short stacking energy: -156.984 Base-Backbone interact. energy: 0.284 local terms energy: -145.979338 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -486.644172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.644172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.747830 (E_RNA) where: Base-Base interactions energy: -357.642 where: short stacking energy: -137.254 Base-Backbone interact. energy: -0.385 local terms energy: -130.720993 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 2.104 (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: 18 Temperature: 1.150000 Total energy: -458.014350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.014350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.950487 (E_RNA) where: Base-Base interactions energy: -332.370 where: short stacking energy: -131.639 Base-Backbone interact. energy: -0.568 local terms energy: -131.012165 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 5.936 (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: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -473.379725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.379725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.574992 (E_RNA) where: Base-Base interactions energy: -343.206 where: short stacking energy: -130.491 Base-Backbone interact. energy: 0.756 local terms energy: -132.124567 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -470.923414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.923414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.025532 (E_RNA) where: Base-Base interactions energy: -341.815 where: short stacking energy: -126.216 Base-Backbone interact. energy: -0.433 local terms energy: -130.074960 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -437.916806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.916806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.694510 (E_RNA) where: Base-Base interactions energy: -312.466 where: short stacking energy: -113.107 Base-Backbone interact. energy: -0.112 local terms energy: -129.116905 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -32.631 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: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -378.158204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.158204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.482625 (E_RNA) where: Base-Base interactions energy: -284.121 where: short stacking energy: -113.920 Base-Backbone interact. energy: 0.015 local terms energy: -101.376909 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -30.771 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: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -578.855285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.855285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.986405 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.170 local terms energy: -165.834504 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -572.390761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951753 (E_RNA) where: Base-Base interactions energy: -414.913 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.004 local terms energy: -158.540152 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -569.318737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.318737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.864105 (E_RNA) where: Base-Base interactions energy: -416.024 where: short stacking energy: -170.453 Base-Backbone interact. energy: -0.018 local terms energy: -153.822045 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -539.968353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.968353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.421250 (E_RNA) where: Base-Base interactions energy: -384.391 where: short stacking energy: -142.274 Base-Backbone interact. energy: -0.596 local terms energy: -155.897554 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -497.246709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.246709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.890563 (E_RNA) where: Base-Base interactions energy: -369.828 where: short stacking energy: -142.035 Base-Backbone interact. energy: 0.674 local terms energy: -128.737124 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -467.237465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.237465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.368890 (E_RNA) where: Base-Base interactions energy: -334.325 where: short stacking energy: -115.072 Base-Backbone interact. energy: -0.514 local terms energy: -134.529525 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -471.843188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.843188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.518611 (E_RNA) where: Base-Base interactions energy: -350.275 where: short stacking energy: -136.377 Base-Backbone interact. energy: 0.226 local terms energy: -128.472881 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -492.583532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.583532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.861477 (E_RNA) where: Base-Base interactions energy: -366.283 where: short stacking energy: -137.502 Base-Backbone interact. energy: 2.177 local terms energy: -129.755242 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -428.732002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.732002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.457705 (E_RNA) where: Base-Base interactions energy: -323.036 where: short stacking energy: -115.671 Base-Backbone interact. energy: 0.650 local terms energy: -111.072176 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -389.947818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.947818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.516107 (E_RNA) where: Base-Base interactions energy: -284.252 where: short stacking energy: -113.544 Base-Backbone interact. energy: 0.490 local terms energy: -117.754086 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 11.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -579.339350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.339350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.034422 (E_RNA) where: Base-Base interactions energy: -416.115 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.323 local terms energy: -163.597078 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -585.842865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.842865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.380758 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -174.890 Base-Backbone interact. energy: 0.886 local terms energy: -156.859146 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -574.259662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.368932 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.127 local terms energy: -149.943472 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -541.991325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.991325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.198268 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.058 local terms energy: -130.617422 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -532.068918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.068918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.364103 (E_RNA) where: Base-Base interactions energy: -388.874 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.242 local terms energy: -143.247272 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -486.727977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.727977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.958019 (E_RNA) where: Base-Base interactions energy: -352.908 where: short stacking energy: -136.089 Base-Backbone interact. energy: -0.036 local terms energy: -137.014896 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 3.230 (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: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -502.128317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.128317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.094893 (E_RNA) where: Base-Base interactions energy: -366.303 where: short stacking energy: -137.904 Base-Backbone interact. energy: 0.831 local terms energy: -138.110109 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -442.039709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.039709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.098427 (E_RNA) where: Base-Base interactions energy: -336.953 where: short stacking energy: -130.318 Base-Backbone interact. energy: -0.461 local terms energy: -108.527672 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -427.011999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.011999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.017137 (E_RNA) where: Base-Base interactions energy: -307.528 where: short stacking energy: -117.137 Base-Backbone interact. energy: -0.010 local terms energy: -124.660455 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 5.005 (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: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -381.836243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.836243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.842785 (E_RNA) where: Base-Base interactions energy: -286.217 where: short stacking energy: -104.415 Base-Backbone interact. energy: -0.105 local terms energy: -99.520171 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -583.687382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.687382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925683 (E_RNA) where: Base-Base interactions energy: -425.198 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.073 local terms energy: -158.655053 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -575.090333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.090333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.441137 (E_RNA) where: Base-Base interactions energy: -415.225 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.015 local terms energy: -160.201359 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -567.167298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.167298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.452621 (E_RNA) where: Base-Base interactions energy: -420.345 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.033 local terms energy: -147.074627 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -549.176358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.176358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.497228 (E_RNA) where: Base-Base interactions energy: -398.628 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.359 local terms energy: -150.510264 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -524.042580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.042580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.574116 (E_RNA) where: Base-Base interactions energy: -394.607 where: short stacking energy: -145.608 Base-Backbone interact. energy: -0.024 local terms energy: -131.275293 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -521.996899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.996899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.144811 (E_RNA) where: Base-Base interactions energy: -382.703 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.542 local terms energy: -138.899220 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -475.273218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.273218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.805298 (E_RNA) where: Base-Base interactions energy: -346.379 where: short stacking energy: -137.981 Base-Backbone interact. energy: -1.001 local terms energy: -130.208710 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -454.594624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.594624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.636858 (E_RNA) where: Base-Base interactions energy: -344.437 where: short stacking energy: -127.583 Base-Backbone interact. energy: -0.545 local terms energy: -113.655033 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -427.820982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.820982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.926342 (E_RNA) where: Base-Base interactions energy: -317.659 where: short stacking energy: -129.011 Base-Backbone interact. energy: -1.279 local terms energy: -117.006769 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -414.590448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.590448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.531660 (E_RNA) where: Base-Base interactions energy: -303.474 where: short stacking energy: -121.679 Base-Backbone interact. energy: 0.608 local terms energy: -114.665403 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 2.941 (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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -591.939303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.341348 (E_RNA) where: Base-Base interactions energy: -421.954 where: short stacking energy: -172.737 Base-Backbone interact. energy: -0.001 local terms energy: -170.386581 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -573.305249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.305249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447069 (E_RNA) where: Base-Base interactions energy: -418.053 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.012 local terms energy: -155.381426 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -570.939917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.939917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.364413 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.575 local terms energy: -160.928862 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -527.234695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.234695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.485667 (E_RNA) where: Base-Base interactions energy: -380.219 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.365 local terms energy: -146.901588 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -532.683254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.683254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.001636 (E_RNA) where: Base-Base interactions energy: -391.752 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.514 local terms energy: -142.193532 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -512.535141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.535141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.916854 (E_RNA) where: Base-Base interactions energy: -386.933 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.231 local terms energy: -127.541518 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -474.464205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.464205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.173044 (E_RNA) where: Base-Base interactions energy: -351.807 where: short stacking energy: -132.182 Base-Backbone interact. energy: 0.591 local terms energy: -123.957525 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -451.588062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.588062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.838537 (E_RNA) where: Base-Base interactions energy: -331.357 where: short stacking energy: -125.597 Base-Backbone interact. energy: -0.089 local terms energy: -124.392343 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -424.932441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.932441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.332264 (E_RNA) where: Base-Base interactions energy: -313.044 where: short stacking energy: -123.661 Base-Backbone interact. energy: 1.587 local terms energy: -118.875416 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -30.020 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: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -419.103368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.103368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.598905 (E_RNA) where: Base-Base interactions energy: -326.752 where: short stacking energy: -116.847 Base-Backbone interact. energy: 0.107 local terms energy: -99.246093 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -585.860834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.062690 (E_RNA) where: Base-Base interactions energy: -420.832 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.191 local terms energy: -165.040447 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -578.149975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.149975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.212351 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.381 local terms energy: -160.918172 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -572.738645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.738645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.255315 (E_RNA) where: Base-Base interactions energy: -417.523 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.041 local terms energy: -155.691498 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -546.381673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.381673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.879607 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -154.759 Base-Backbone interact. energy: -0.593 local terms energy: -153.370856 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -533.206521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.206521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.778261 (E_RNA) where: Base-Base interactions energy: -388.384 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.698 local terms energy: -144.696444 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -496.184273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.184273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.741707 (E_RNA) where: Base-Base interactions energy: -363.771 where: short stacking energy: -139.759 Base-Backbone interact. energy: 2.376 local terms energy: -136.347220 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 1.557 (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: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -517.458853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.458853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.984151 (E_RNA) where: Base-Base interactions energy: -387.677 where: short stacking energy: -152.126 Base-Backbone interact. energy: 2.403 local terms energy: -134.710372 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 2.525 (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: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -435.181669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.181669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.133468 (E_RNA) where: Base-Base interactions energy: -321.800 where: short stacking energy: -119.815 Base-Backbone interact. energy: -0.271 local terms energy: -117.062050 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 3.952 (S_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: 23 Temperature: 1.300000 Total energy: -457.216523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.216523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.490121 (E_RNA) where: Base-Base interactions energy: -350.419 where: short stacking energy: -135.210 Base-Backbone interact. energy: -0.058 local terms energy: -109.552246 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -431.886161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.886161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.276500 (E_RNA) where: Base-Base interactions energy: -323.155 where: short stacking energy: -128.667 Base-Backbone interact. energy: -1.088 local terms energy: -118.333379 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 10.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -590.525375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.525375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630819 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.355 local terms energy: -168.647922 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -569.590487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.702732 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.001 local terms energy: -156.623005 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -566.727865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.727865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.164550 (E_RNA) where: Base-Base interactions energy: -400.306 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.336 local terms energy: -166.523311 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -523.490209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.490209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.366678 (E_RNA) where: Base-Base interactions energy: -384.179 where: short stacking energy: -141.156 Base-Backbone interact. energy: -0.715 local terms energy: -141.831504 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -539.029415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.029415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.458449 (E_RNA) where: Base-Base interactions energy: -395.808 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.260 local terms energy: -143.390389 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -481.198209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.198209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.234273 (E_RNA) where: Base-Base interactions energy: -344.741 where: short stacking energy: -131.213 Base-Backbone interact. energy: 0.148 local terms energy: -138.640847 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -522.296038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.296038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.382807 (E_RNA) where: Base-Base interactions energy: -382.660 where: short stacking energy: -152.464 Base-Backbone interact. energy: 1.314 local terms energy: -142.315159 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -456.021831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.021831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.577150 (E_RNA) where: Base-Base interactions energy: -324.790 where: short stacking energy: -123.989 Base-Backbone interact. energy: 10.277 local terms energy: -144.064761 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -515.473638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.473638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.914078 (E_RNA) where: Base-Base interactions energy: -384.438 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.618 local terms energy: -130.858373 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -433.173063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.173063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.621401 (E_RNA) where: Base-Base interactions energy: -320.778 where: short stacking energy: -114.186 Base-Backbone interact. energy: 1.234 local terms energy: -122.985388 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -567.863557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.863557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.078874 (E_RNA) where: Base-Base interactions energy: -420.136 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.005 local terms energy: -147.937719 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -560.733235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.733235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.113233 (E_RNA) where: Base-Base interactions energy: -410.903 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.006 local terms energy: -150.204023 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -556.189165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.189165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.536952 (E_RNA) where: Base-Base interactions energy: -404.576 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.002 local terms energy: -151.958706 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -536.221027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.221027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.343050 (E_RNA) where: Base-Base interactions energy: -390.339 where: short stacking energy: -152.422 Base-Backbone interact. energy: -0.181 local terms energy: -147.309064 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -528.728645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.728645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.149751 (E_RNA) where: Base-Base interactions energy: -387.447 where: short stacking energy: -156.143 Base-Backbone interact. energy: -1.129 local terms energy: -140.573782 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -539.532926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.532926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.902387 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -153.193 Base-Backbone interact. energy: 0.765 local terms energy: -148.385768 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -470.587828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.587828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.717698 (E_RNA) where: Base-Base interactions energy: -346.887 where: short stacking energy: -130.546 Base-Backbone interact. energy: 3.016 local terms energy: -130.846266 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -527.876296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.876296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.016747 (E_RNA) where: Base-Base interactions energy: -380.969 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.183 local terms energy: -149.181192 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -436.742909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.742909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.577479 (E_RNA) where: Base-Base interactions energy: -311.930 where: short stacking energy: -113.562 Base-Backbone interact. energy: 2.660 local terms energy: -128.307978 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -421.571899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.571899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.018383 (E_RNA) where: Base-Base interactions energy: -311.238 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.618 local terms energy: -115.162735 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -583.251116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.251116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.455409 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -172.900 Base-Backbone interact. energy: -0.003 local terms energy: -159.708499 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -557.468173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.468173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.670753 (E_RNA) where: Base-Base interactions energy: -408.380 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.003 local terms energy: -149.288437 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -548.662341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.662341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.887509 (E_RNA) where: Base-Base interactions energy: -401.945 where: short stacking energy: -145.214 Base-Backbone interact. energy: -0.293 local terms energy: -148.647077 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -561.288785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.288785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.390834 (E_RNA) where: Base-Base interactions energy: -409.699 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.003 local terms energy: -151.688564 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -541.945436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.945436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.094699 (E_RNA) where: Base-Base interactions energy: -383.216 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.394 local terms energy: -158.485297 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -529.621556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.621556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.034733 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.889 local terms energy: -136.599771 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -521.755442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.755442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.892618 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -143.044 Base-Backbone interact. energy: -0.426 local terms energy: -134.363932 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -432.206801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.206801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.507258 (E_RNA) where: Base-Base interactions energy: -318.417 where: short stacking energy: -118.794 Base-Backbone interact. energy: -0.468 local terms energy: -119.863652 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -426.630374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.630374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.780503 (E_RNA) where: Base-Base interactions energy: -314.532 where: short stacking energy: -115.885 Base-Backbone interact. energy: 0.779 local terms energy: -117.027154 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -29.468 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: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -451.904237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.904237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.757110 (E_RNA) where: Base-Base interactions energy: -323.584 where: short stacking energy: -123.618 Base-Backbone interact. energy: 0.009 local terms energy: -133.181423 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -573.592117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.592117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.873529 (E_RNA) where: Base-Base interactions energy: -421.864 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.031 local terms energy: -151.978472 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -577.357632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.357632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.440799 (E_RNA) where: Base-Base interactions energy: -412.799 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.012 local terms energy: -164.630253 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -546.728552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.728552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.106030 (E_RNA) where: Base-Base interactions energy: -400.712 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.227 local terms energy: -147.149768 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -551.446462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.817558 (E_RNA) where: Base-Base interactions energy: -409.053 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.170 local terms energy: -145.361416 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -553.696188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.696188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.919461 (E_RNA) where: Base-Base interactions energy: -415.751 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.291 local terms energy: -137.877980 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -529.559913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.559913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.936305 (E_RNA) where: Base-Base interactions energy: -394.062 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.191 local terms energy: -136.683504 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -515.467384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.467384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.872077 (E_RNA) where: Base-Base interactions energy: -374.371 where: short stacking energy: -139.924 Base-Backbone interact. energy: -0.844 local terms energy: -141.723736 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -443.828322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.828322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.773740 (E_RNA) where: Base-Base interactions energy: -321.546 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.036 local terms energy: -125.192084 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -436.204503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.204503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.826545 (E_RNA) where: Base-Base interactions energy: -321.545 where: short stacking energy: -120.077 Base-Backbone interact. energy: -0.118 local terms energy: -119.163135 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -450.138849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.138849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.100574 (E_RNA) where: Base-Base interactions energy: -333.293 where: short stacking energy: -122.227 Base-Backbone interact. energy: -0.555 local terms energy: -118.733430 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -572.503699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616956 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.018 local terms energy: -154.368094 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -572.770595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.770595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.050045 (E_RNA) where: Base-Base interactions energy: -411.237 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.103 local terms energy: -161.709305 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -564.099168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.099168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.444178 (E_RNA) where: Base-Base interactions energy: -406.985 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.086 local terms energy: -157.373139 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -551.083514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.083514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.192266 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.351 local terms energy: -141.327468 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -555.260097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.260097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.382751 (E_RNA) where: Base-Base interactions energy: -399.295 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.128 local terms energy: -155.959702 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -537.536567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.536567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.851072 (E_RNA) where: Base-Base interactions energy: -395.749 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.122 local terms energy: -141.979453 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -515.819014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.819014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.126240 (E_RNA) where: Base-Base interactions energy: -374.578 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.843 local terms energy: -140.704504 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -431.520869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.520869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.352627 (E_RNA) where: Base-Base interactions energy: -315.100 where: short stacking energy: -115.131 Base-Backbone interact. energy: -0.223 local terms energy: -120.029383 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -31.489 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -475.291913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.291913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.471703 (E_RNA) where: Base-Base interactions energy: -358.085 where: short stacking energy: -137.776 Base-Backbone interact. energy: -0.505 local terms energy: -122.782199 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.900 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -453.436410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.436410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.469313 (E_RNA) where: Base-Base interactions energy: -354.200 where: short stacking energy: -129.961 Base-Backbone interact. energy: 0.390 local terms energy: -102.575929 where: bonds (distance) C4'-P energy: -6.742 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -589.203360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.203360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.616768 (E_RNA) where: Base-Base interactions energy: -423.378 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.003 local terms energy: -166.234978 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -573.468758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.468758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.834261 (E_RNA) where: Base-Base interactions energy: -421.132 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.239 local terms energy: -152.463468 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -562.693135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.693135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.018475 (E_RNA) where: Base-Base interactions energy: -407.269 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.008 local terms energy: -157.428832 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -567.661225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.661225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.799957 (E_RNA) where: Base-Base interactions energy: -410.985 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.001 local terms energy: -156.814038 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -542.153498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.153498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.287859 (E_RNA) where: Base-Base interactions energy: -393.791 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.077 local terms energy: -152.168138 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -544.926256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.926256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.260453 (E_RNA) where: Base-Base interactions energy: -396.039 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.049 local terms energy: -149.171787 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -507.628479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.628479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.760497 (E_RNA) where: Base-Base interactions energy: -367.623 where: short stacking energy: -143.102 Base-Backbone interact. energy: -0.781 local terms energy: -139.356785 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -478.713740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.713740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.682358 (E_RNA) where: Base-Base interactions energy: -353.594 where: short stacking energy: -134.633 Base-Backbone interact. energy: -0.965 local terms energy: -128.499304 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -425.978477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.978477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.147242 (E_RNA) where: Base-Base interactions energy: -307.139 where: short stacking energy: -117.619 Base-Backbone interact. energy: 0.373 local terms energy: -121.381078 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -452.759939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.759939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.629251 (E_RNA) where: Base-Base interactions energy: -325.460 where: short stacking energy: -117.265 Base-Backbone interact. energy: -1.068 local terms energy: -129.100352 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -596.020749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.020749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.091433 (E_RNA) where: Base-Base interactions energy: -425.550 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.001 local terms energy: -170.540504 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -579.599951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.599951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.729754 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.279 local terms energy: -165.108089 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -574.275399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.275399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.632210 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.524 local terms energy: -154.554301 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -565.482052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.482052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.994123 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.012 local terms energy: -145.822505 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -532.164676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.164676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.690544 (E_RNA) where: Base-Base interactions energy: -388.116 where: short stacking energy: -148.100 Base-Backbone interact. energy: -0.177 local terms energy: -144.706223 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -534.360580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.360580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.916778 (E_RNA) where: Base-Base interactions energy: -399.459 where: short stacking energy: -153.435 Base-Backbone interact. energy: -0.003 local terms energy: -135.455032 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -484.124740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.124740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.590999 (E_RNA) where: Base-Base interactions energy: -357.409 where: short stacking energy: -139.029 Base-Backbone interact. energy: -0.872 local terms energy: -127.758290 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -510.739632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.739632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.015775 (E_RNA) where: Base-Base interactions energy: -378.714 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.581 local terms energy: -131.720616 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -436.801417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.801417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.290411 (E_RNA) where: Base-Base interactions energy: -317.742 where: short stacking energy: -111.403 Base-Backbone interact. energy: -1.301 local terms energy: -119.293147 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -403.270911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.270911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.502716 (E_RNA) where: Base-Base interactions energy: -292.370 where: short stacking energy: -110.263 Base-Backbone interact. energy: 0.338 local terms energy: -115.469734 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -585.338995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.338995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.406733 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.048 local terms energy: -169.453417 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -572.457524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.457524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.582806 (E_RNA) where: Base-Base interactions energy: -409.908 where: short stacking energy: -161.072 Base-Backbone interact. energy: 0.024 local terms energy: -162.699728 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -565.432409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.667958 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.000 local terms energy: -150.446729 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -560.788294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.788294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.992400 (E_RNA) where: Base-Base interactions energy: -399.131 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.006 local terms energy: -163.961200 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -537.487414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.487414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.542629 (E_RNA) where: Base-Base interactions energy: -391.895 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.114 local terms energy: -146.010321 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -541.884344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.884344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.300625 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.008 local terms energy: -148.310787 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -491.046023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.046023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.303941 (E_RNA) where: Base-Base interactions energy: -365.194 where: short stacking energy: -139.483 Base-Backbone interact. energy: -0.526 local terms energy: -125.668066 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -472.505441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.505441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.457334 (E_RNA) where: Base-Base interactions energy: -346.866 where: short stacking energy: -135.995 Base-Backbone interact. energy: -1.944 local terms energy: -124.646679 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -476.962488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.962488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.962217 (E_RNA) where: Base-Base interactions energy: -358.670 where: short stacking energy: -138.274 Base-Backbone interact. energy: -0.434 local terms energy: -118.858596 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 1.000 (S_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: 31 Temperature: 1.350000 Total energy: -425.864773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.864773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.925000 (E_RNA) where: Base-Base interactions energy: -308.302 where: short stacking energy: -114.111 Base-Backbone interact. energy: -0.359 local terms energy: -121.263967 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -590.218734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.218734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.366593 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.002 local terms energy: -166.927472 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -576.488569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.488569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.841873 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.046 local terms energy: -157.083510 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -569.742662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.742662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.934805 (E_RNA) where: Base-Base interactions energy: -407.397 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.001 local terms energy: -164.971643 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -543.257571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.257571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.447085 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.122 local terms energy: -144.248044 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -552.854172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.854172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.168522 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.131 local terms energy: -146.839785 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -552.152373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.152373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.275083 (E_RNA) where: Base-Base interactions energy: -392.463 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.367 local terms energy: -159.445089 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -510.491430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.491430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.751541 (E_RNA) where: Base-Base interactions energy: -387.180 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.602 local terms energy: -124.215307 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -465.831759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.831759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.582579 (E_RNA) where: Base-Base interactions energy: -344.162 where: short stacking energy: -127.422 Base-Backbone interact. energy: -0.869 local terms energy: -121.551405 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -451.312827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.312827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.048700 (E_RNA) where: Base-Base interactions energy: -339.552 where: short stacking energy: -125.056 Base-Backbone interact. energy: -0.102 local terms energy: -115.395419 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -498.542988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.542988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.839187 (E_RNA) where: Base-Base interactions energy: -366.004 where: short stacking energy: -147.272 Base-Backbone interact. energy: -1.005 local terms energy: -131.830201 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -578.273645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.273645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.465866 (E_RNA) where: Base-Base interactions energy: -414.348 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.003 local terms energy: -164.114662 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -583.989030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.989030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155734 (E_RNA) where: Base-Base interactions energy: -426.306 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.028 local terms energy: -157.821648 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -577.908854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.908854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.268283 (E_RNA) where: Base-Base interactions energy: -413.961 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.000 local terms energy: -164.307055 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -558.951215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.951215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.150962 (E_RNA) where: Base-Base interactions energy: -400.691 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.110 local terms energy: -158.349513 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -559.189366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.189366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.469509 (E_RNA) where: Base-Base interactions energy: -407.186 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.123 local terms energy: -152.160624 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -502.570906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.570906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.255205 (E_RNA) where: Base-Base interactions energy: -378.771 where: short stacking energy: -142.329 Base-Backbone interact. energy: -0.696 local terms energy: -123.787794 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -531.675496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.675496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.435894 (E_RNA) where: Base-Base interactions energy: -390.110 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.009 local terms energy: -145.613322 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -465.195918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.195918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.272798 (E_RNA) where: Base-Base interactions energy: -346.974 where: short stacking energy: -125.227 Base-Backbone interact. energy: 0.308 local terms energy: -119.607198 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -480.792069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.792069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.212934 (E_RNA) where: Base-Base interactions energy: -356.344 where: short stacking energy: -137.533 Base-Backbone interact. energy: 1.453 local terms energy: -126.321285 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -468.519936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.519936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.638011 (E_RNA) where: Base-Base interactions energy: -355.736 where: short stacking energy: -128.620 Base-Backbone interact. energy: -0.386 local terms energy: -113.515964 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -586.392279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.392279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480987 (E_RNA) where: Base-Base interactions energy: -416.185 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.676 local terms energy: -169.620212 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -568.967995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.967995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.051998 (E_RNA) where: Base-Base interactions energy: -405.050 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.006 local terms energy: -163.995936 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -577.640467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.640467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.948340 (E_RNA) where: Base-Base interactions energy: -407.855 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.043 local terms energy: -170.050213 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -564.668274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.668274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.799593 (E_RNA) where: Base-Base interactions energy: -418.136 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.170 local terms energy: -146.493281 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -527.462486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.462486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.840791 (E_RNA) where: Base-Base interactions energy: -380.921 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.325 local terms energy: -146.595519 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -513.165715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.165715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.464903 (E_RNA) where: Base-Base interactions energy: -383.755 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.697 local terms energy: -131.158441 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -534.604061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.604061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.367514 (E_RNA) where: Base-Base interactions energy: -393.456 where: short stacking energy: -151.860 Base-Backbone interact. energy: 0.577 local terms energy: -145.520882 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -466.943990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.943990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.924935 (E_RNA) where: Base-Base interactions energy: -346.084 where: short stacking energy: -123.849 Base-Backbone interact. energy: 0.272 local terms energy: -122.113580 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -459.460156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.460156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.535558 (E_RNA) where: Base-Base interactions energy: -341.618 where: short stacking energy: -129.544 Base-Backbone interact. energy: 0.791 local terms energy: -119.708124 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -468.315702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.315702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.379408 (E_RNA) where: Base-Base interactions energy: -340.866 where: short stacking energy: -130.678 Base-Backbone interact. energy: -0.370 local terms energy: -128.143401 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -582.698233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.698233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.226107 (E_RNA) where: Base-Base interactions energy: -413.270 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.303 local terms energy: -169.653450 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -580.787262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.787262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.884459 (E_RNA) where: Base-Base interactions energy: -419.750 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.404 local terms energy: -160.730991 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -569.375591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.375591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.617951 (E_RNA) where: Base-Base interactions energy: -409.541 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.001 local terms energy: -160.076446 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -551.556026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.556026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.759613 (E_RNA) where: Base-Base interactions energy: -405.774 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.071 local terms energy: -145.914839 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -534.935894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.935894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.052391 (E_RNA) where: Base-Base interactions energy: -396.555 where: short stacking energy: -155.308 Base-Backbone interact. energy: -0.056 local terms energy: -138.442000 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -540.750846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.750846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.387843 (E_RNA) where: Base-Base interactions energy: -399.056 where: short stacking energy: -151.571 Base-Backbone interact. energy: -0.005 local terms energy: -142.326321 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -495.016045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.016045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.625384 (E_RNA) where: Base-Base interactions energy: -368.680 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.707 local terms energy: -128.238132 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 2.609 (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: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -478.270906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.270906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.657599 (E_RNA) where: Base-Base interactions energy: -350.968 where: short stacking energy: -131.595 Base-Backbone interact. energy: 0.380 local terms energy: -128.069556 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -467.887327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.887327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.442783 (E_RNA) where: Base-Base interactions energy: -337.431 where: short stacking energy: -128.474 Base-Backbone interact. energy: -1.254 local terms energy: -131.757962 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -481.962595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.962595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.536007 (E_RNA) where: Base-Base interactions energy: -355.850 where: short stacking energy: -137.760 Base-Backbone interact. energy: 0.119 local terms energy: -126.805236 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -583.962904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.962904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.342563 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -170.139 Base-Backbone interact. energy: -1.170 local terms energy: -164.255350 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -574.704708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.832843 (E_RNA) where: Base-Base interactions energy: -414.944 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.101 local terms energy: -159.787563 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -553.521503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.521503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.637021 (E_RNA) where: Base-Base interactions energy: -396.650 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.025 local terms energy: -156.961093 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -563.160784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.160784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.395608 (E_RNA) where: Base-Base interactions energy: -407.446 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.061 local terms energy: -155.888596 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -553.338632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.338632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.985353 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.671 local terms energy: -150.058496 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -534.912442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.912442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.080352 (E_RNA) where: Base-Base interactions energy: -389.781 where: short stacking energy: -148.306 Base-Backbone interact. energy: -0.298 local terms energy: -146.001358 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -481.172600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.172600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.339764 (E_RNA) where: Base-Base interactions energy: -356.843 where: short stacking energy: -129.660 Base-Backbone interact. energy: 4.350 local terms energy: -130.846864 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 2.167 (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: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -492.420291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.420291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.393644 (E_RNA) where: Base-Base interactions energy: -360.219 where: short stacking energy: -142.028 Base-Backbone interact. energy: 1.597 local terms energy: -135.771671 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -443.373132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.373132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.018141 (E_RNA) where: Base-Base interactions energy: -333.748 where: short stacking energy: -124.871 Base-Backbone interact. energy: -0.516 local terms energy: -114.753592 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -32.634 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: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -468.760134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.760134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.258875 (E_RNA) where: Base-Base interactions energy: -345.210 where: short stacking energy: -127.554 Base-Backbone interact. energy: -0.081 local terms energy: -123.967826 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -589.482570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.482570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.593228 (E_RNA) where: Base-Base interactions energy: -426.688 where: short stacking energy: -175.596 Base-Backbone interact. energy: -0.004 local terms energy: -162.901327 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -583.742384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.742384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.977422 (E_RNA) where: Base-Base interactions energy: -411.122 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.002 local terms energy: -172.853635 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -558.552609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.552609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.089206 (E_RNA) where: Base-Base interactions energy: -404.277 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.266 local terms energy: -154.546957 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -552.245100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.245100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.445193 (E_RNA) where: Base-Base interactions energy: -401.564 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.004 local terms energy: -150.877255 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -555.573091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.573091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.692658 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.001 local terms energy: -155.523077 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -492.654937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.654937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.390955 (E_RNA) where: Base-Base interactions energy: -357.174 where: short stacking energy: -138.217 Base-Backbone interact. energy: -0.701 local terms energy: -136.515417 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -526.348421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.348421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.561494 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -143.836 Base-Backbone interact. energy: -0.075 local terms energy: -149.782155 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -488.237123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.237123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.999509 (E_RNA) where: Base-Base interactions energy: -361.854 where: short stacking energy: -138.212 Base-Backbone interact. energy: 1.839 local terms energy: -128.984408 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -464.213575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.213575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.488978 (E_RNA) where: Base-Base interactions energy: -331.893 where: short stacking energy: -124.327 Base-Backbone interact. energy: -0.438 local terms energy: -133.157862 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -500.039480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.039480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.464147 (E_RNA) where: Base-Base interactions energy: -366.932 where: short stacking energy: -141.430 Base-Backbone interact. energy: -1.008 local terms energy: -132.524456 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -580.544992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.544992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.768291 (E_RNA) where: Base-Base interactions energy: -420.787 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.009 local terms energy: -159.972151 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -579.384957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.384957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.794056 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.042 local terms energy: -160.987690 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -575.155236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.155236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.631107 (E_RNA) where: Base-Base interactions energy: -412.976 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.593 local terms energy: -162.062327 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -563.522468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.522468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.643719 (E_RNA) where: Base-Base interactions energy: -412.535 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.001 local terms energy: -151.107516 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -562.742086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.742086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.916730 (E_RNA) where: Base-Base interactions energy: -404.537 where: short stacking energy: -162.323 Base-Backbone interact. energy: -0.000 local terms energy: -158.379617 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -498.178153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.178153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.732862 (E_RNA) where: Base-Base interactions energy: -364.270 where: short stacking energy: -136.206 Base-Backbone interact. energy: -1.346 local terms energy: -133.116692 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -512.786027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.786027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.764039 (E_RNA) where: Base-Base interactions energy: -373.901 where: short stacking energy: -143.088 Base-Backbone interact. energy: -0.077 local terms energy: -139.786052 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -498.374959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.374959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.902369 (E_RNA) where: Base-Base interactions energy: -371.658 where: short stacking energy: -140.550 Base-Backbone interact. energy: 0.710 local terms energy: -128.822109 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -501.009607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.009607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.294233 (E_RNA) where: Base-Base interactions energy: -369.015 where: short stacking energy: -134.563 Base-Backbone interact. energy: -0.006 local terms energy: -132.273974 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -446.365992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.365992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.215388 (E_RNA) where: Base-Base interactions energy: -337.953 where: short stacking energy: -123.058 Base-Backbone interact. energy: -0.995 local terms energy: -108.267728 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -576.760136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.760136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.068570 (E_RNA) where: Base-Base interactions energy: -414.278 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.025 local terms energy: -162.765552 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -574.510698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.510698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685792 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.001 local terms energy: -159.130904 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -571.675410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.675410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.909554 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.204 local terms energy: -160.050221 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -563.595714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.595714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.753753 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.059 local terms energy: -147.648986 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -553.140872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.140872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.260011 (E_RNA) where: Base-Base interactions energy: -398.003 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.417 local terms energy: -154.839912 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -532.331464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.331464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.163132 (E_RNA) where: Base-Base interactions energy: -386.391 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.050 local terms energy: -146.722445 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -487.996194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.996194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662037 (E_RNA) where: Base-Base interactions energy: -360.717 where: short stacking energy: -134.825 Base-Backbone interact. energy: 4.827 local terms energy: -133.632462 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -510.670498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.670498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.148121 (E_RNA) where: Base-Base interactions energy: -375.654 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.136 local terms energy: -135.358267 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -502.443498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.443498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.242338 (E_RNA) where: Base-Base interactions energy: -376.530 where: short stacking energy: -150.319 Base-Backbone interact. energy: -0.983 local terms energy: -126.232763 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -448.511936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.511936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.303198 (E_RNA) where: Base-Base interactions energy: -331.102 where: short stacking energy: -126.246 Base-Backbone interact. energy: 0.171 local terms energy: -119.372736 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -589.786850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.786850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.990767 (E_RNA) where: Base-Base interactions energy: -420.734 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.001 local terms energy: -169.255333 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -570.511459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.511459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.682799 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -169.722 Base-Backbone interact. energy: -0.002 local terms energy: -159.512603 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -568.484747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.484747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.611206 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.354 local terms energy: -156.524783 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -554.463313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.463313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.791902 (E_RNA) where: Base-Base interactions energy: -402.502 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.020 local terms energy: -152.270407 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -557.883145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.883145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.094849 (E_RNA) where: Base-Base interactions energy: -407.900 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.003 local terms energy: -150.191913 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -538.496134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.496134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.179907 (E_RNA) where: Base-Base interactions energy: -390.816 where: short stacking energy: -151.663 Base-Backbone interact. energy: 2.345 local terms energy: -150.708859 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -521.069640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.069640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.163881 (E_RNA) where: Base-Base interactions energy: -372.905 where: short stacking energy: -141.171 Base-Backbone interact. energy: -0.314 local terms energy: -147.944483 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -478.893869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.893869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.569446 (E_RNA) where: Base-Base interactions energy: -362.033 where: short stacking energy: -141.591 Base-Backbone interact. energy: 1.215 local terms energy: -118.751092 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -477.606281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.606281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.818700 (E_RNA) where: Base-Base interactions energy: -356.520 where: short stacking energy: -128.849 Base-Backbone interact. energy: 1.712 local terms energy: -123.932783 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -459.416960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.416960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.673515 (E_RNA) where: Base-Base interactions energy: -342.685 where: short stacking energy: -130.907 Base-Backbone interact. energy: -0.866 local terms energy: -118.122223 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -587.098593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.098593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.433807 (E_RNA) where: Base-Base interactions energy: -418.603 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.070 local terms energy: -168.760810 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -576.950449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132885 (E_RNA) where: Base-Base interactions energy: -407.242 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.289 local terms energy: -169.947431 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -581.041258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.041258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.114720 (E_RNA) where: Base-Base interactions energy: -412.563 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.992 local terms energy: -167.559327 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -560.617767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.617767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.702394 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.053 local terms energy: -152.228283 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -545.639308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.639308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.253447 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.102 local terms energy: -149.160993 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -533.871774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.871774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.948479 (E_RNA) where: Base-Base interactions energy: -396.908 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.659 local terms energy: -136.381676 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -539.078042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.078042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.572834 (E_RNA) where: Base-Base interactions energy: -390.313 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.069 local terms energy: -149.190838 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -504.090187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.090187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.536021 (E_RNA) where: Base-Base interactions energy: -375.632 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.542 local terms energy: -130.428020 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -468.457009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.457009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.159495 (E_RNA) where: Base-Base interactions energy: -350.692 where: short stacking energy: -135.565 Base-Backbone interact. energy: -0.585 local terms energy: -117.881960 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -464.343528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.343528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.811217 (E_RNA) where: Base-Base interactions energy: -345.306 where: short stacking energy: -124.528 Base-Backbone interact. energy: 4.346 local terms energy: -123.851175 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -585.615063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.615063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679648 (E_RNA) where: Base-Base interactions energy: -416.832 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.018 local terms energy: -168.829482 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -586.900896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.900896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.373892 (E_RNA) where: Base-Base interactions energy: -415.339 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.000 local terms energy: -172.034204 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -564.993247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.993247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.618687 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.018 local terms energy: -149.556428 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -565.583704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.583704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.006094 (E_RNA) where: Base-Base interactions energy: -408.948 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.239 local terms energy: -156.818815 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -535.302257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.302257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.747344 (E_RNA) where: Base-Base interactions energy: -392.408 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.018 local terms energy: -143.321408 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -537.846310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.846310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.337707 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -149.846 Base-Backbone interact. energy: -0.005 local terms energy: -146.964293 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -550.302482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.302482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.852660 (E_RNA) where: Base-Base interactions energy: -392.669 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.021 local terms energy: -159.084768 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -500.024102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.024102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.492331 (E_RNA) where: Base-Base interactions energy: -361.564 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.906 local terms energy: -141.195706 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -472.774019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.774019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.505651 (E_RNA) where: Base-Base interactions energy: -351.617 where: short stacking energy: -131.193 Base-Backbone interact. energy: 4.830 local terms energy: -126.719048 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -471.292294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.292294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.716462 (E_RNA) where: Base-Base interactions energy: -352.230 where: short stacking energy: -130.358 Base-Backbone interact. energy: 5.795 local terms energy: -125.281981 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -595.626135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.626135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.690254 (E_RNA) where: Base-Base interactions energy: -432.431 where: short stacking energy: -176.771 Base-Backbone interact. energy: -0.003 local terms energy: -163.256017 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -579.375994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.375994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.446390 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.427 local terms energy: -161.441228 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -571.455488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.455488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.919635 (E_RNA) where: Base-Base interactions energy: -414.474 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.258 local terms energy: -157.187023 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -565.339236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.339236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.416905 (E_RNA) where: Base-Base interactions energy: -404.109 where: short stacking energy: -156.232 Base-Backbone interact. energy: -1.005 local terms energy: -160.303221 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -543.620798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.620798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.027726 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.008 local terms energy: -157.152658 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -552.413094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.413094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.556801 (E_RNA) where: Base-Base interactions energy: -413.605 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.049 local terms energy: -138.901883 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -547.179836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.179836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.494184 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.011 local terms energy: -159.918233 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -487.408581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.408581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.809292 (E_RNA) where: Base-Base interactions energy: -357.941 where: short stacking energy: -132.323 Base-Backbone interact. energy: 2.010 local terms energy: -132.878089 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -472.084423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.084423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.161095 (E_RNA) where: Base-Base interactions energy: -335.547 where: short stacking energy: -127.219 Base-Backbone interact. energy: 0.239 local terms energy: -137.853171 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -466.213920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.213920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.562011 (E_RNA) where: Base-Base interactions energy: -340.752 where: short stacking energy: -122.328 Base-Backbone interact. energy: -0.472 local terms energy: -125.337468 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -573.680721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.680721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.984130 (E_RNA) where: Base-Base interactions energy: -413.679 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.236 local terms energy: -160.069255 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -578.294698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.294698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421366 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.043 local terms energy: -162.367297 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -574.610876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.610876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.002786 (E_RNA) where: Base-Base interactions energy: -417.172 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.162 local terms energy: -157.668194 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -563.908910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.908910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.454671 (E_RNA) where: Base-Base interactions energy: -404.882 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.003 local terms energy: -159.569655 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -562.019052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.019052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.746588 (E_RNA) where: Base-Base interactions energy: -402.778 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.010 local terms energy: -159.958969 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -553.729778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.729778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.963598 (E_RNA) where: Base-Base interactions energy: -401.717 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.002 local terms energy: -152.244168 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -536.010837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.010837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.649797 (E_RNA) where: Base-Base interactions energy: -377.011 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.012 local terms energy: -159.626255 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -496.050018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.050018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.532693 (E_RNA) where: Base-Base interactions energy: -368.551 where: short stacking energy: -144.315 Base-Backbone interact. energy: -0.800 local terms energy: -127.642477 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -476.304013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.304013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.146748 (E_RNA) where: Base-Base interactions energy: -360.872 where: short stacking energy: -141.589 Base-Backbone interact. energy: -0.795 local terms energy: -115.479801 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -464.256560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.256560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.897857 (E_RNA) where: Base-Base interactions energy: -347.621 where: short stacking energy: -130.182 Base-Backbone interact. energy: 2.564 local terms energy: -119.840025 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -578.677706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.794884 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.349 local terms energy: -165.016916 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -572.224300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.224300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.416771 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.004 local terms energy: -162.164901 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -562.012121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.012121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.286325 (E_RNA) where: Base-Base interactions energy: -404.524 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.709 local terms energy: -157.052787 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -562.330270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.330270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.509599 (E_RNA) where: Base-Base interactions energy: -413.312 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.350 local terms energy: -148.847109 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -552.812888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.812888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.137007 (E_RNA) where: Base-Base interactions energy: -396.561 where: short stacking energy: -155.133 Base-Backbone interact. energy: -0.519 local terms energy: -156.057077 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -533.253539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.253539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.730485 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.003 local terms energy: -135.059955 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -540.550081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.550081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.653097 (E_RNA) where: Base-Base interactions energy: -390.880 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.002 local terms energy: -149.771158 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -482.464831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.464831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.177442 (E_RNA) where: Base-Base interactions energy: -349.711 where: short stacking energy: -128.373 Base-Backbone interact. energy: 0.787 local terms energy: -134.253597 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -505.416560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.416560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.818568 (E_RNA) where: Base-Base interactions energy: -381.249 where: short stacking energy: -148.367 Base-Backbone interact. energy: -0.553 local terms energy: -124.063565 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -475.700508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.700508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.772497 (E_RNA) where: Base-Base interactions energy: -355.019 where: short stacking energy: -132.318 Base-Backbone interact. energy: 1.221 local terms energy: -123.973609 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -582.852347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.852347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.283541 (E_RNA) where: Base-Base interactions energy: -417.716 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.185 local terms energy: -165.382375 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -591.858124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.858124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.177911 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.144 local terms energy: -164.282962 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -570.511859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.511859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.946227 (E_RNA) where: Base-Base interactions energy: -411.980 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.002 local terms energy: -158.963865 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -551.024179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.024179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.282181 (E_RNA) where: Base-Base interactions energy: -402.178 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.122 local terms energy: -148.981911 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -543.030753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.030753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.513085 (E_RNA) where: Base-Base interactions energy: -412.201 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.635 local terms energy: -130.676769 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -546.388571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.388571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.901318 (E_RNA) where: Base-Base interactions energy: -396.036 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.030 local terms energy: -150.834924 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -533.293200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.293200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.679723 (E_RNA) where: Base-Base interactions energy: -388.360 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.001 local terms energy: -145.319137 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -477.950436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.950436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.101239 (E_RNA) where: Base-Base interactions energy: -369.133 where: short stacking energy: -133.974 Base-Backbone interact. energy: 2.242 local terms energy: -111.209701 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -11.037 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -503.828684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.828684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.245694 (E_RNA) where: Base-Base interactions energy: -379.029 where: short stacking energy: -142.906 Base-Backbone interact. energy: 0.672 local terms energy: -125.888427 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -486.814382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.814382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.565776 (E_RNA) where: Base-Base interactions energy: -352.097 where: short stacking energy: -131.441 Base-Backbone interact. energy: -0.405 local terms energy: -135.064250 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -584.486488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.486488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.510813 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.078 local terms energy: -160.125854 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -571.856471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.951768 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -161.960 Base-Backbone interact. energy: 0.008 local terms energy: -157.167247 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -563.587198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.587198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.310120 (E_RNA) where: Base-Base interactions energy: -408.785 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.043 local terms energy: -155.482293 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -557.357587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.357587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.393936 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.237 local terms energy: -150.497042 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -551.564628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.564628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.058209 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.157 local terms energy: -140.518143 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -547.024989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.024989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.202472 (E_RNA) where: Base-Base interactions energy: -392.284 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.001 local terms energy: -154.917050 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -543.787151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.787151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.101577 (E_RNA) where: Base-Base interactions energy: -385.272 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.090 local terms energy: -158.740097 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -483.628228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.628228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.901016 (E_RNA) where: Base-Base interactions energy: -361.821 where: short stacking energy: -135.177 Base-Backbone interact. energy: -0.047 local terms energy: -122.033554 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -466.543095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.543095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.404100 (E_RNA) where: Base-Base interactions energy: -352.964 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.204 local terms energy: -116.236577 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 2.861 (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: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -474.521829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.521829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.993141 (E_RNA) where: Base-Base interactions energy: -352.478 where: short stacking energy: -129.688 Base-Backbone interact. energy: 2.387 local terms energy: -125.465383 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.471 (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: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -590.752744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.752744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.913292 (E_RNA) where: Base-Base interactions energy: -431.396 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.001 local terms energy: -159.515859 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -578.216314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.216314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.326098 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.003 local terms energy: -165.027181 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -563.013189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.013189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.171289 (E_RNA) where: Base-Base interactions energy: -408.212 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.001 local terms energy: -154.958894 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -556.735506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.735506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.014625 (E_RNA) where: Base-Base interactions energy: -406.136 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.216 local terms energy: -150.662363 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -554.216079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.216079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.691371 (E_RNA) where: Base-Base interactions energy: -396.453 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.002 local terms energy: -158.236128 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -544.954848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.954848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.147171 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.080 local terms energy: -146.829629 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -539.782317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.782317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.221018 (E_RNA) where: Base-Base interactions energy: -396.401 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.009 local terms energy: -143.810254 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -469.434919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.434919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.503304 (E_RNA) where: Base-Base interactions energy: -348.219 where: short stacking energy: -130.738 Base-Backbone interact. energy: 1.486 local terms energy: -125.208557 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -492.360079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.360079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.434121 (E_RNA) where: Base-Base interactions energy: -369.963 where: short stacking energy: -140.085 Base-Backbone interact. energy: 0.074 local terms energy: -122.545199 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -462.070325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.070325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.477694 (E_RNA) where: Base-Base interactions energy: -337.577 where: short stacking energy: -129.058 Base-Backbone interact. energy: 3.036 local terms energy: -128.936436 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 1.407 (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: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -583.612787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.612787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.811858 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -173.312 Base-Backbone interact. energy: -0.008 local terms energy: -159.818554 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -568.202260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.202260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.392059 (E_RNA) where: Base-Base interactions energy: -414.456 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.001 local terms energy: -153.934906 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -571.667802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.667802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.865715 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.015 local terms energy: -155.214551 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -556.969969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.969969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.158443 (E_RNA) where: Base-Base interactions energy: -407.564 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.144 local terms energy: -149.449709 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -560.642737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.642737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.343754 (E_RNA) where: Base-Base interactions energy: -399.546 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.006 local terms energy: -161.792325 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -537.800480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.800480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.391696 (E_RNA) where: Base-Base interactions energy: -392.208 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.032 local terms energy: -146.152289 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -525.365885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.365885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.068924 (E_RNA) where: Base-Base interactions energy: -390.022 where: short stacking energy: -151.525 Base-Backbone interact. energy: -0.216 local terms energy: -136.309241 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -509.282001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.282001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.395204 (E_RNA) where: Base-Base interactions energy: -379.636 where: short stacking energy: -143.065 Base-Backbone interact. energy: -0.692 local terms energy: -133.342589 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -482.366615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.366615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.028644 (E_RNA) where: Base-Base interactions energy: -356.961 where: short stacking energy: -140.641 Base-Backbone interact. energy: -0.249 local terms energy: -127.306578 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -476.714139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.714139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.759654 (E_RNA) where: Base-Base interactions energy: -350.393 where: short stacking energy: -131.717 Base-Backbone interact. energy: 2.192 local terms energy: -128.870550 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -588.662908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.926849 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.175 local terms energy: -166.252066 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -575.139121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.139121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.566617 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.243 local terms energy: -155.341465 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -568.905061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.905061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.461795 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.157 local terms energy: -156.534872 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -557.754429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.754429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.202066 (E_RNA) where: Base-Base interactions energy: -409.926 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.179 local terms energy: -148.097452 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -559.132722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.132722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.482816 (E_RNA) where: Base-Base interactions energy: -405.588 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.129 local terms energy: -153.765386 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -547.669096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.669096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.828507 (E_RNA) where: Base-Base interactions energy: -395.447 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.005 local terms energy: -153.969609 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -526.875940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.875940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.508263 (E_RNA) where: Base-Base interactions energy: -395.764 where: short stacking energy: -153.845 Base-Backbone interact. energy: 0.000 local terms energy: -131.744456 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -506.893552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.893552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.469351 (E_RNA) where: Base-Base interactions energy: -386.738 where: short stacking energy: -145.670 Base-Backbone interact. energy: -0.196 local terms energy: -120.534959 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -482.732862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.732862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.284959 (E_RNA) where: Base-Base interactions energy: -349.635 where: short stacking energy: -134.483 Base-Backbone interact. energy: -0.124 local terms energy: -135.335433 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -450.707517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.707517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.554249 (E_RNA) where: Base-Base interactions energy: -329.435 where: short stacking energy: -124.428 Base-Backbone interact. energy: -0.384 local terms energy: -127.735522 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -584.426932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.426932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.813002 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.011 local terms energy: -163.051959 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -568.053803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.053803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243086 (E_RNA) where: Base-Base interactions energy: -406.941 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.110 local terms energy: -161.192572 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -568.726723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.726723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.039336 (E_RNA) where: Base-Base interactions energy: -405.563 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.250 local terms energy: -163.226416 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -568.503501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.503501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010488 (E_RNA) where: Base-Base interactions energy: -410.614 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.002 local terms energy: -158.394535 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -554.287673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.287673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.343053 (E_RNA) where: Base-Base interactions energy: -395.889 where: short stacking energy: -152.868 Base-Backbone interact. energy: -0.036 local terms energy: -158.418497 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -539.226141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.226141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.380952 (E_RNA) where: Base-Base interactions energy: -401.038 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.008 local terms energy: -138.334789 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -534.735335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.735335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.866022 (E_RNA) where: Base-Base interactions energy: -390.390 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.002 local terms energy: -144.742736 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -502.846585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.846585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.607503 (E_RNA) where: Base-Base interactions energy: -380.890 where: short stacking energy: -144.027 Base-Backbone interact. energy: -0.853 local terms energy: -122.095658 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -492.127458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.127458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.733010 (E_RNA) where: Base-Base interactions energy: -364.825 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.322 local terms energy: -129.776047 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -465.016620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.016620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.660351 (E_RNA) where: Base-Base interactions energy: -347.740 where: short stacking energy: -127.762 Base-Backbone interact. energy: -0.707 local terms energy: -119.213710 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -559.638452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.638452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.663453 (E_RNA) where: Base-Base interactions energy: -411.232 where: short stacking energy: -157.511 Base-Backbone interact. energy: -1.062 local terms energy: -147.368560 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -578.772420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.772420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.082979 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.003 local terms energy: -167.906776 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -572.794086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.794086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.131541 (E_RNA) where: Base-Base interactions energy: -414.238 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.262 local terms energy: -158.631770 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -565.938507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.938507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.119696 (E_RNA) where: Base-Base interactions energy: -411.865 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.291 local terms energy: -153.963803 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -540.008432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.008432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.660908 (E_RNA) where: Base-Base interactions energy: -389.320 where: short stacking energy: -152.059 Base-Backbone interact. energy: -0.637 local terms energy: -150.703900 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -551.621392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.621392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.828528 (E_RNA) where: Base-Base interactions energy: -399.781 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.109 local terms energy: -151.938999 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -534.078256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.078256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.268276 (E_RNA) where: Base-Base interactions energy: -395.149 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.150 local terms energy: -140.268575 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -500.068056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.068056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.471336 (E_RNA) where: Base-Base interactions energy: -366.190 where: short stacking energy: -143.602 Base-Backbone interact. energy: -1.329 local terms energy: -132.952350 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -501.090478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.090478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.643411 (E_RNA) where: Base-Base interactions energy: -367.474 where: short stacking energy: -139.344 Base-Backbone interact. energy: 0.430 local terms energy: -134.599217 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -448.879498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.879498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.355369 (E_RNA) where: Base-Base interactions energy: -319.786 where: short stacking energy: -122.914 Base-Backbone interact. energy: 0.315 local terms energy: -132.884650 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -568.819258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.819258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.117387 (E_RNA) where: Base-Base interactions energy: -404.405 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.000 local terms energy: -164.711913 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -576.420298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.420298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497595 (E_RNA) where: Base-Base interactions energy: -414.278 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.371 local terms energy: -161.848959 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -566.494982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.494982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.696044 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.068 local terms energy: -152.253963 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -547.072827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.072827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.674980 (E_RNA) where: Base-Base interactions energy: -402.851 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.001 local terms energy: -146.319615 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -562.455459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.455459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.629284 (E_RNA) where: Base-Base interactions energy: -408.283 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.125 local terms energy: -154.221571 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -551.908613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.908613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.954856 (E_RNA) where: Base-Base interactions energy: -391.921 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.044 local terms energy: -159.989640 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -537.451042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.451042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.265126 (E_RNA) where: Base-Base interactions energy: -387.013 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.003 local terms energy: -151.248825 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -486.508687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.508687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.016724 (E_RNA) where: Base-Base interactions energy: -350.153 where: short stacking energy: -127.814 Base-Backbone interact. energy: -0.360 local terms energy: -136.973266 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -485.389986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.389986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.106285 (E_RNA) where: Base-Base interactions energy: -353.623 where: short stacking energy: -128.703 Base-Backbone interact. energy: -0.929 local terms energy: -132.165849 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -456.194556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.194556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.837290 (E_RNA) where: Base-Base interactions energy: -328.984 where: short stacking energy: -115.372 Base-Backbone interact. energy: -1.334 local terms energy: -126.519358 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -583.973255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.238279 (E_RNA) where: Base-Base interactions energy: -419.616 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.007 local terms energy: -164.615232 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -557.847395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.109726 (E_RNA) where: Base-Base interactions energy: -406.216 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.232 local terms energy: -151.662296 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -558.312604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.312604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.397415 (E_RNA) where: Base-Base interactions energy: -408.261 where: short stacking energy: -155.446 Base-Backbone interact. energy: 0.036 local terms energy: -150.172454 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -563.282623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.282623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575619 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.001 local terms energy: -162.884780 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -558.821972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.821972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.056248 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.025 local terms energy: -161.786960 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -545.925008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.925008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.862037 (E_RNA) where: Base-Base interactions energy: -403.121 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.122 local terms energy: -143.619307 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -540.883382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.883382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.233517 (E_RNA) where: Base-Base interactions energy: -401.728 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.575 local terms energy: -141.094041 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -522.962543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.962543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.328410 (E_RNA) where: Base-Base interactions energy: -389.444 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.842 local terms energy: -133.610594 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -497.546227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.546227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.022769 (E_RNA) where: Base-Base interactions energy: -370.219 where: short stacking energy: -141.591 Base-Backbone interact. energy: 0.078 local terms energy: -128.119788 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -460.182415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.182415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.127221 (E_RNA) where: Base-Base interactions energy: -330.637 where: short stacking energy: -122.260 Base-Backbone interact. energy: 0.029 local terms energy: -133.518630 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -590.921505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.999481 (E_RNA) where: Base-Base interactions energy: -424.511 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.002 local terms energy: -166.486651 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -572.425374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.425374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.522651 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.594 local terms energy: -162.087033 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -549.200806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.200806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.517000 (E_RNA) where: Base-Base interactions energy: -394.551 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.357 local terms energy: -154.609133 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -566.739230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.739230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.857353 (E_RNA) where: Base-Base interactions energy: -416.939 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.002 local terms energy: -152.590632 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.674 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -546.553561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.553561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.691489 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.293 local terms energy: -144.498924 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -542.465578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.465578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.485171 (E_RNA) where: Base-Base interactions energy: -391.083 where: short stacking energy: -144.552 Base-Backbone interact. energy: -0.001 local terms energy: -151.401953 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -547.105098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.105098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.309615 (E_RNA) where: Base-Base interactions energy: -392.510 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.001 local terms energy: -157.556036 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.205 (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: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -506.390570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.390570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.851531 (E_RNA) where: Base-Base interactions energy: -359.821 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.043 local terms energy: -146.986674 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -504.936775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.936775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.223187 (E_RNA) where: Base-Base interactions energy: -358.290 where: short stacking energy: -135.769 Base-Backbone interact. energy: 0.477 local terms energy: -147.409895 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -442.143520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.143520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.840460 (E_RNA) where: Base-Base interactions energy: -322.533 where: short stacking energy: -118.720 Base-Backbone interact. energy: 2.120 local terms energy: -124.428104 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -577.159003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.159003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288586 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.285 local terms energy: -163.333770 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -567.656379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.656379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.700427 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.057 local terms energy: -154.006557 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -561.489797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.489797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.103749 (E_RNA) where: Base-Base interactions energy: -417.335 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.001 local terms energy: -144.767256 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -541.815840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.815840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.203801 (E_RNA) where: Base-Base interactions energy: -397.271 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.005 local terms energy: -144.927390 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -552.133231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315883 (E_RNA) where: Base-Base interactions energy: -405.702 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.123 local terms energy: -146.490662 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -543.720734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.720734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.175472 (E_RNA) where: Base-Base interactions energy: -395.309 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.320 local terms energy: -148.547129 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -522.871226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.871226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.426703 (E_RNA) where: Base-Base interactions energy: -384.305 where: short stacking energy: -146.049 Base-Backbone interact. energy: -0.001 local terms energy: -139.819139 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -525.806806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.806806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.291912 (E_RNA) where: Base-Base interactions energy: -383.764 where: short stacking energy: -157.293 Base-Backbone interact. energy: 0.833 local terms energy: -143.360587 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -483.643268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.643268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.158215 (E_RNA) where: Base-Base interactions energy: -361.696 where: short stacking energy: -130.935 Base-Backbone interact. energy: -0.053 local terms energy: -122.409728 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -436.058683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.058683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.129441 (E_RNA) where: Base-Base interactions energy: -330.114 where: short stacking energy: -121.507 Base-Backbone interact. energy: 0.321 local terms energy: -108.337322 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -580.132257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.132257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.182663 (E_RNA) where: Base-Base interactions energy: -419.792 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.066 local terms energy: -161.360326 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -566.366207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.366207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.546683 (E_RNA) where: Base-Base interactions energy: -408.370 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.004 local terms energy: -158.173012 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -567.162720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.162720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.324254 (E_RNA) where: Base-Base interactions energy: -413.979 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.354 local terms energy: -152.991199 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -558.503693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.503693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.728607 (E_RNA) where: Base-Base interactions energy: -393.545 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.359 local terms energy: -164.824786 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -540.434487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.434487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.673341 (E_RNA) where: Base-Base interactions energy: -393.184 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.003 local terms energy: -147.485938 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -535.746239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.746239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.189021 (E_RNA) where: Base-Base interactions energy: -396.954 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.007 local terms energy: -139.227916 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -545.075775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.075775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.270543 (E_RNA) where: Base-Base interactions energy: -395.796 where: short stacking energy: -156.306 Base-Backbone interact. energy: 0.068 local terms energy: -149.542211 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -507.318136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.318136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.663029 (E_RNA) where: Base-Base interactions energy: -374.310 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.587 local terms energy: -137.245490 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -480.926695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.926695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.366967 (E_RNA) where: Base-Base interactions energy: -360.747 where: short stacking energy: -134.720 Base-Backbone interact. energy: 0.158 local terms energy: -120.777954 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -452.012621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.012621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.224570 (E_RNA) where: Base-Base interactions energy: -344.751 where: short stacking energy: -131.666 Base-Backbone interact. energy: 2.650 local terms energy: -114.123937 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -580.350414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.350414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.363858 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.001 local terms energy: -161.655412 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -571.044737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.044737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.399152 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.129 local terms energy: -156.527946 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -562.085670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.085670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.331889 (E_RNA) where: Base-Base interactions energy: -403.334 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.198 local terms energy: -158.799760 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -562.232662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.232662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766860 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.006 local terms energy: -150.287485 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -557.994754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.994754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.131242 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.002 local terms energy: -152.344954 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -544.308931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.308931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.593839 (E_RNA) where: Base-Base interactions energy: -393.638 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.009 local terms energy: -150.946864 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -530.184653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.184653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.254227 (E_RNA) where: Base-Base interactions energy: -380.072 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.023 local terms energy: -150.688292 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -498.552726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.552726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.341889 (E_RNA) where: Base-Base interactions energy: -362.331 where: short stacking energy: -142.580 Base-Backbone interact. energy: -0.050 local terms energy: -137.030579 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -500.743751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.743751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.303584 (E_RNA) where: Base-Base interactions energy: -355.529 where: short stacking energy: -132.191 Base-Backbone interact. energy: -0.745 local terms energy: -146.789903 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -444.709606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.709606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.324095 (E_RNA) where: Base-Base interactions energy: -337.087 where: short stacking energy: -130.197 Base-Backbone interact. energy: 0.226 local terms energy: -111.463207 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -585.086361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.086361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.390053 (E_RNA) where: Base-Base interactions energy: -418.826 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.028 local terms energy: -166.535891 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -568.483325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.483325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.777506 (E_RNA) where: Base-Base interactions energy: -411.657 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.000 local terms energy: -157.120342 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -565.057405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.057405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307328 (E_RNA) where: Base-Base interactions energy: -412.958 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.163 local terms energy: -152.186228 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -561.680339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.680339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.219992 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.001 local terms energy: -155.399953 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -553.208413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.208413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.567347 (E_RNA) where: Base-Base interactions energy: -399.430 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.008 local terms energy: -154.128686 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -538.776827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.776827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.009580 (E_RNA) where: Base-Base interactions energy: -388.066 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.296 local terms energy: -150.648245 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -530.730320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.730320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.394778 (E_RNA) where: Base-Base interactions energy: -385.516 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.056 local terms energy: -145.822576 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -503.733105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.733105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.556925 (E_RNA) where: Base-Base interactions energy: -362.668 where: short stacking energy: -137.046 Base-Backbone interact. energy: -0.101 local terms energy: -141.787604 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -524.924757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.924757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.205631 (E_RNA) where: Base-Base interactions energy: -381.905 where: short stacking energy: -147.106 Base-Backbone interact. energy: 1.706 local terms energy: -145.006695 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -440.683664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.683664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.764612 (E_RNA) where: Base-Base interactions energy: -324.950 where: short stacking energy: -123.474 Base-Backbone interact. energy: 0.201 local terms energy: -118.015410 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -583.659022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.738135 (E_RNA) where: Base-Base interactions energy: -420.131 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.616 local terms energy: -162.990904 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -573.391578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.391578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.664681 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.002 local terms energy: -152.289311 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -562.739986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.739986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.025967 (E_RNA) where: Base-Base interactions energy: -407.503 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.246 local terms energy: -155.276782 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -558.714478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.714478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.828904 (E_RNA) where: Base-Base interactions energy: -399.685 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.000 local terms energy: -159.143396 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -561.982876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.982876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.260940 (E_RNA) where: Base-Base interactions energy: -415.624 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.001 local terms energy: -146.635785 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -544.484920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.484920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.151353 (E_RNA) where: Base-Base interactions energy: -401.989 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.036 local terms energy: -145.812873 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.687 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -524.318278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.318278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.490163 (E_RNA) where: Base-Base interactions energy: -392.552 where: short stacking energy: -152.513 Base-Backbone interact. energy: -0.642 local terms energy: -131.295970 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -524.593313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.593313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.264916 (E_RNA) where: Base-Base interactions energy: -386.518 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.356 local terms energy: -140.003050 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.672 (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: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -515.450387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.450387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.691340 (E_RNA) where: Base-Base interactions energy: -375.726 where: short stacking energy: -141.479 Base-Backbone interact. energy: -0.320 local terms energy: -139.646256 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -425.355684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.355684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.651419 (E_RNA) where: Base-Base interactions energy: -316.561 where: short stacking energy: -119.790 Base-Backbone interact. energy: 3.469 local terms energy: -115.559807 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -578.511082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.511082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614316 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.793 local terms energy: -160.775840 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -573.035936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.035936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.212894 (E_RNA) where: Base-Base interactions energy: -413.308 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.242 local terms energy: -160.482281 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -558.171374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.171374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.487952 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.524 local terms energy: -149.372969 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -568.092814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.092814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.131222 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.040 local terms energy: -155.083148 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -560.630912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.630912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.193926 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.197 local terms energy: -150.034990 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -538.256932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.256932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.503219 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -155.566 Base-Backbone interact. energy: 0.503 local terms energy: -137.701714 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -552.109990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.109990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.207076 (E_RNA) where: Base-Base interactions energy: -410.905 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.011 local terms energy: -142.837456 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -501.423798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.423798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.766874 (E_RNA) where: Base-Base interactions energy: -375.899 where: short stacking energy: -142.901 Base-Backbone interact. energy: -0.256 local terms energy: -132.101371 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -507.044332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.044332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.331984 (E_RNA) where: Base-Base interactions energy: -387.000 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.084 local terms energy: -122.129261 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -414.954162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.954162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.557835 (E_RNA) where: Base-Base interactions energy: -300.449 where: short stacking energy: -105.435 Base-Backbone interact. energy: -0.251 local terms energy: -118.858095 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -583.173499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.173499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.418519 (E_RNA) where: Base-Base interactions energy: -415.885 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.281 local terms energy: -167.252948 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -578.177817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.177817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.451819 (E_RNA) where: Base-Base interactions energy: -411.677 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.631 local terms energy: -167.136438 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.274 (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: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -581.939849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.939849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.256736 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.010 local terms energy: -163.675902 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -564.833738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.833738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.015135 (E_RNA) where: Base-Base interactions energy: -408.266 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.002 local terms energy: -156.746852 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -543.398040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.398040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.539479 (E_RNA) where: Base-Base interactions energy: -397.257 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.250 local terms energy: -146.032204 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -551.544983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.544983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.803826 (E_RNA) where: Base-Base interactions energy: -399.668 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.001 local terms energy: -152.134663 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -521.161212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.161212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.467320 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -149.410 Base-Backbone interact. energy: -0.431 local terms energy: -136.225529 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -526.428989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.428989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.160549 (E_RNA) where: Base-Base interactions energy: -386.510 where: short stacking energy: -149.238 Base-Backbone interact. energy: -0.041 local terms energy: -140.608942 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -502.405921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.405921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.596738 (E_RNA) where: Base-Base interactions energy: -370.800 where: short stacking energy: -139.904 Base-Backbone interact. energy: -0.056 local terms energy: -131.917238 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -450.895637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.895637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.216730 (E_RNA) where: Base-Base interactions energy: -342.572 where: short stacking energy: -125.895 Base-Backbone interact. energy: -0.187 local terms energy: -108.457678 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -582.319440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.319440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362266 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.048 local terms energy: -157.850590 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -581.310096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.310096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.495439 (E_RNA) where: Base-Base interactions energy: -419.086 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.027 local terms energy: -162.410698 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -574.810063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.810063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.965058 (E_RNA) where: Base-Base interactions energy: -417.645 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.281 local terms energy: -157.039402 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -569.430725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.430725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463772 (E_RNA) where: Base-Base interactions energy: -413.944 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.002 local terms energy: -155.518252 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -554.485563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.485563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.761016 (E_RNA) where: Base-Base interactions energy: -412.369 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.015 local terms energy: -142.377437 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -515.649436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.649436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.830240 (E_RNA) where: Base-Base interactions energy: -372.069 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.293 local terms energy: -143.468333 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -544.370248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.370248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.697946 (E_RNA) where: Base-Base interactions energy: -405.002 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.042 local terms energy: -139.654057 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -505.468854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.468854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.612680 (E_RNA) where: Base-Base interactions energy: -371.690 where: short stacking energy: -138.590 Base-Backbone interact. energy: -0.227 local terms energy: -136.026527 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -520.855927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.855927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.014026 (E_RNA) where: Base-Base interactions energy: -393.076 where: short stacking energy: -148.776 Base-Backbone interact. energy: -0.281 local terms energy: -127.954023 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -458.298452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.298452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.784943 (E_RNA) where: Base-Base interactions energy: -343.550 where: short stacking energy: -129.826 Base-Backbone interact. energy: 0.369 local terms energy: -116.604645 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 1.486 (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: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -585.821418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.821418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.461814 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.003 local terms energy: -162.236902 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -575.270855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.270855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433241 (E_RNA) where: Base-Base interactions energy: -413.978 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.146 local terms energy: -161.309506 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -561.137538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.137538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.254381 (E_RNA) where: Base-Base interactions energy: -403.541 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.004 local terms energy: -157.709550 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -566.748265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.748265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.807283 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.010 local terms energy: -156.735972 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -556.521052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.521052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.994342 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.002 local terms energy: -159.230313 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -521.445901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.445901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.036279 (E_RNA) where: Base-Base interactions energy: -377.583 where: short stacking energy: -147.801 Base-Backbone interact. energy: 1.463 local terms energy: -147.037393 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -526.951890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.951890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.436895 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.061 local terms energy: -139.482471 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -525.589596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.589596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.133564 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.012 local terms energy: -125.085716 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -519.577338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.577338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.919513 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.001 local terms energy: -140.023095 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -443.377963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.377963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.176911 (E_RNA) where: Base-Base interactions energy: -341.174 where: short stacking energy: -120.567 Base-Backbone interact. energy: -0.789 local terms energy: -102.213955 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -580.381168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.381168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.577269 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.180 local terms energy: -162.869220 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -585.074634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.074634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.147162 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.002 local terms energy: -163.646123 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -569.881992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.881992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.789810 (E_RNA) where: Base-Base interactions energy: -404.355 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.002 local terms energy: -166.433482 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.908 (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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -570.440133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.440133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588887 (E_RNA) where: Base-Base interactions energy: -412.800 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.004 local terms energy: -157.784731 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -558.821532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.821532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.433261 (E_RNA) where: Base-Base interactions energy: -399.790 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.005 local terms energy: -159.638342 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -523.881239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.881239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.068697 (E_RNA) where: Base-Base interactions energy: -382.790 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.280 local terms energy: -141.122867 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -530.457324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.457324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.001253 (E_RNA) where: Base-Base interactions energy: -372.627 where: short stacking energy: -148.373 Base-Backbone interact. energy: -0.002 local terms energy: -159.277424 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -531.567139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.567139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.730844 (E_RNA) where: Base-Base interactions energy: -394.280 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.008 local terms energy: -137.443448 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -531.303150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.303150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.743779 (E_RNA) where: Base-Base interactions energy: -393.379 where: short stacking energy: -155.302 Base-Backbone interact. energy: 0.128 local terms energy: -138.492542 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -444.809651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.809651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.708733 (E_RNA) where: Base-Base interactions energy: -321.108 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.391 local terms energy: -125.209669 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -582.452154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.452154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.486310 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.002 local terms energy: -159.279978 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -575.350970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.350970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.613636 (E_RNA) where: Base-Base interactions energy: -408.385 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.412 local terms energy: -166.816550 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -572.899602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.899602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.022871 (E_RNA) where: Base-Base interactions energy: -421.365 where: short stacking energy: -173.182 Base-Backbone interact. energy: 0.795 local terms energy: -152.453467 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -560.660929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.660929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.873770 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.302 local terms energy: -156.110584 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -546.852845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.852845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628836 (E_RNA) where: Base-Base interactions energy: -393.441 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.001 local terms energy: -154.186431 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -538.505409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.505409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.830685 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.051 local terms energy: -151.988993 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -545.104556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.104556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.503763 (E_RNA) where: Base-Base interactions energy: -396.699 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.002 local terms energy: -148.802392 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -520.402920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.402920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.823406 (E_RNA) where: Base-Base interactions energy: -382.973 where: short stacking energy: -143.629 Base-Backbone interact. energy: -0.092 local terms energy: -138.963309 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -524.559473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.559473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.002922 (E_RNA) where: Base-Base interactions energy: -388.363 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.024 local terms energy: -136.615568 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -443.883130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.883130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.649007 (E_RNA) where: Base-Base interactions energy: -325.417 where: short stacking energy: -121.243 Base-Backbone interact. energy: 2.332 local terms energy: -124.564528 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -583.776084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.776084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.116650 (E_RNA) where: Base-Base interactions energy: -415.369 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.047 local terms energy: -168.701377 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -571.382010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.382010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.526505 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.042 local terms energy: -157.879039 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -567.357713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.357713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.407742 (E_RNA) where: Base-Base interactions energy: -417.686 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.000 local terms energy: -150.239688 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -563.077382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.077382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.083565 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.002 local terms energy: -147.371559 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -543.973553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.973553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.100708 (E_RNA) where: Base-Base interactions energy: -407.612 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.233 local terms energy: -136.255664 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -542.096628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.096628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.667800 (E_RNA) where: Base-Base interactions energy: -388.917 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.190 local terms energy: -153.561035 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -524.923749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.923749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.185952 (E_RNA) where: Base-Base interactions energy: -387.580 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.385 local terms energy: -137.773656 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -513.767184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.767184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.140734 (E_RNA) where: Base-Base interactions energy: -381.395 where: short stacking energy: -146.377 Base-Backbone interact. energy: -0.189 local terms energy: -134.368957 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -514.284661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.284661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.432075 (E_RNA) where: Base-Base interactions energy: -381.533 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.059 local terms energy: -132.840576 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -449.178803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.178803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.667699 (E_RNA) where: Base-Base interactions energy: -335.292 where: short stacking energy: -124.556 Base-Backbone interact. energy: 2.177 local terms energy: -117.553364 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -591.192143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.192143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.853197 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -173.870 Base-Backbone interact. energy: -0.693 local terms energy: -168.869826 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -571.193790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.193790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.372225 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.102 local terms energy: -155.491267 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -568.895178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.895178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.264951 (E_RNA) where: Base-Base interactions energy: -419.533 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.372 local terms energy: -150.644577 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -554.875895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.875895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.539166 (E_RNA) where: Base-Base interactions energy: -401.016 where: short stacking energy: -155.562 Base-Backbone interact. energy: -0.314 local terms energy: -154.209776 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -554.985562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.985562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.398071 (E_RNA) where: Base-Base interactions energy: -397.743 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.444 local terms energy: -157.210927 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -551.223021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.223021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.493915 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.288 local terms energy: -151.750447 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -528.973139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.973139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.593449 (E_RNA) where: Base-Base interactions energy: -399.159 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.705 local terms energy: -130.265559 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -523.039069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.039069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.453002 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.114 local terms energy: -131.450106 where: bonds (distance) C4'-P energy: -10.759 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -516.898158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.898158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.302307 (E_RNA) where: Base-Base interactions energy: -374.887 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.075 local terms energy: -142.340246 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -439.602658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.602658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.851829 (E_RNA) where: Base-Base interactions energy: -326.274 where: short stacking energy: -124.549 Base-Backbone interact. energy: -0.247 local terms energy: -115.330430 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -589.426020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.426020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.689976 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.002 local terms energy: -161.222449 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -578.292357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.292357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.685280 (E_RNA) where: Base-Base interactions energy: -417.481 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.010 local terms energy: -161.193578 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -570.810063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.810063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.904440 (E_RNA) where: Base-Base interactions energy: -414.260 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.305 local terms energy: -156.339245 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -566.163763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.377285 (E_RNA) where: Base-Base interactions energy: -417.696 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.016 local terms energy: -149.759240 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -554.822316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.822316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.883077 (E_RNA) where: Base-Base interactions energy: -407.539 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.162 local terms energy: -147.502058 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -530.078916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.078916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.384014 (E_RNA) where: Base-Base interactions energy: -395.723 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.256 local terms energy: -134.404818 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -552.384223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.384223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.932401 (E_RNA) where: Base-Base interactions energy: -400.893 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.124 local terms energy: -151.915152 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -527.890577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.890577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.112875 (E_RNA) where: Base-Base interactions energy: -393.413 where: short stacking energy: -150.562 Base-Backbone interact. energy: -0.039 local terms energy: -134.660502 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -513.998458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.998458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.515943 (E_RNA) where: Base-Base interactions energy: -384.484 where: short stacking energy: -147.473 Base-Backbone interact. energy: -0.036 local terms energy: -129.995590 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -460.261552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.261552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.946673 (E_RNA) where: Base-Base interactions energy: -340.018 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.190 local terms energy: -122.738030 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 2.685 (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: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -583.915280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.915280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.972337 (E_RNA) where: Base-Base interactions energy: -415.202 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.006 local terms energy: -168.763911 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -570.779810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.779810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.036679 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.012 local terms energy: -159.732755 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -573.817108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.056236 (E_RNA) where: Base-Base interactions energy: -413.829 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.001 local terms energy: -160.226667 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -555.316934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.316934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.477555 (E_RNA) where: Base-Base interactions energy: -403.646 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.005 local terms energy: -151.826899 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -532.318305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.318305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.796109 (E_RNA) where: Base-Base interactions energy: -386.352 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.494 local terms energy: -145.950155 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -544.884140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.884140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.403400 (E_RNA) where: Base-Base interactions energy: -399.963 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.003 local terms energy: -146.577986 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -538.624228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.624228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.814355 (E_RNA) where: Base-Base interactions energy: -389.243 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.009 local terms energy: -149.562623 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -531.375316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.375316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.519969 (E_RNA) where: Base-Base interactions energy: -381.588 where: short stacking energy: -144.146 Base-Backbone interact. energy: -0.004 local terms energy: -149.927556 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -504.712185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.712185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.038900 (E_RNA) where: Base-Base interactions energy: -383.218 where: short stacking energy: -146.520 Base-Backbone interact. energy: -0.373 local terms energy: -121.447984 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -458.178894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.178894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.667555 (E_RNA) where: Base-Base interactions energy: -332.004 where: short stacking energy: -124.676 Base-Backbone interact. energy: -0.312 local terms energy: -130.350775 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -589.882084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.882084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.991967 (E_RNA) where: Base-Base interactions energy: -419.350 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.282 local terms energy: -170.359353 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -578.104751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.104751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.390051 (E_RNA) where: Base-Base interactions energy: -406.942 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.004 local terms energy: -171.444111 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -570.055121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.055121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.231158 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.111 local terms energy: -159.719933 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -567.635755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.635755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.013070 (E_RNA) where: Base-Base interactions energy: -406.053 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.003 local terms energy: -162.797264 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.377 (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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -539.441515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.441515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.828473 (E_RNA) where: Base-Base interactions energy: -387.062 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.055 local terms energy: -153.711569 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -549.596493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.854560 (E_RNA) where: Base-Base interactions energy: -402.772 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.003 local terms energy: -148.542799 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -541.454025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.454025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.930615 (E_RNA) where: Base-Base interactions energy: -396.061 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.246 local terms energy: -145.839134 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.477 (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: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -512.321661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.321661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.024629 (E_RNA) where: Base-Base interactions energy: -378.199 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.920 local terms energy: -133.916886 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -524.320300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.320300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.651938 (E_RNA) where: Base-Base interactions energy: -379.527 where: short stacking energy: -150.640 Base-Backbone interact. energy: -0.134 local terms energy: -144.991339 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -456.043368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.043368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.199730 (E_RNA) where: Base-Base interactions energy: -339.272 where: short stacking energy: -124.100 Base-Backbone interact. energy: -0.381 local terms energy: -119.546010 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -586.465887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.465887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.797525 (E_RNA) where: Base-Base interactions energy: -417.342 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.329 local terms energy: -169.126682 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -575.985819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.985819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.313504 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.003 local terms energy: -156.489907 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -567.889887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.889887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.045247 (E_RNA) where: Base-Base interactions energy: -413.901 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.069 local terms energy: -154.075395 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -558.872119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.872119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.234569 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.004 local terms energy: -158.036730 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -550.312842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.312842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.768060 (E_RNA) where: Base-Base interactions energy: -394.094 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.908 local terms energy: -155.766418 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -546.540736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.540736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.647402 (E_RNA) where: Base-Base interactions energy: -394.019 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.603 local terms energy: -152.025883 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -512.307147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.307147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.657676 (E_RNA) where: Base-Base interactions energy: -372.468 where: short stacking energy: -147.235 Base-Backbone interact. energy: -0.003 local terms energy: -140.185706 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -527.569776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.569776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.266741 (E_RNA) where: Base-Base interactions energy: -383.290 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.579 local terms energy: -144.650293 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -521.692911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.692911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.902410 (E_RNA) where: Base-Base interactions energy: -380.510 where: short stacking energy: -147.530 Base-Backbone interact. energy: -0.271 local terms energy: -141.121641 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -419.958229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.958229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.212803 (E_RNA) where: Base-Base interactions energy: -321.065 where: short stacking energy: -118.556 Base-Backbone interact. energy: 0.183 local terms energy: -100.331464 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -585.573324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.573324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.934239 (E_RNA) where: Base-Base interactions energy: -424.205 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.591 local terms energy: -161.789284 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -569.883148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.883148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.968215 (E_RNA) where: Base-Base interactions energy: -416.165 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.004 local terms energy: -153.857941 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -570.001058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.001058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.770950 (E_RNA) where: Base-Base interactions energy: -406.511 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.002 local terms energy: -164.258407 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -560.607871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.607871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.818082 (E_RNA) where: Base-Base interactions energy: -406.037 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.007 local terms energy: -155.723743 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -550.424622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.424622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.668561 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.652 local terms energy: -147.289956 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -528.931959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.931959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.386589 (E_RNA) where: Base-Base interactions energy: -391.108 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.087 local terms energy: -138.192092 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -527.943063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.943063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.019927 (E_RNA) where: Base-Base interactions energy: -388.736 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.151 local terms energy: -139.132784 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -533.600370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.600370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.158430 (E_RNA) where: Base-Base interactions energy: -388.444 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.001 local terms energy: -145.713505 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -524.503685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.503685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.902918 (E_RNA) where: Base-Base interactions energy: -380.336 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.336 local terms energy: -144.231093 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -415.735004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.735004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.706904 (E_RNA) where: Base-Base interactions energy: -298.983 where: short stacking energy: -103.438 Base-Backbone interact. energy: 1.770 local terms energy: -120.494465 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -573.939490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.939490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.214633 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.005 local terms energy: -154.202115 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -586.347637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.347637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.520134 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.003 local terms energy: -162.620889 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -567.874451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.874451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.394012 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.281 local terms energy: -159.220222 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -561.604615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.604615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.994317 (E_RNA) where: Base-Base interactions energy: -411.158 where: short stacking energy: -165.722 Base-Backbone interact. energy: -0.011 local terms energy: -150.825034 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -540.430527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.430527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.589522 (E_RNA) where: Base-Base interactions energy: -397.028 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.003 local terms energy: -143.559008 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -535.969057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.243330 (E_RNA) where: Base-Base interactions energy: -387.065 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.182 local terms energy: -148.995774 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -529.577972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.577972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.022613 (E_RNA) where: Base-Base interactions energy: -397.428 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.019 local terms energy: -132.575317 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -523.764658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.764658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.533644 (E_RNA) where: Base-Base interactions energy: -386.961 where: short stacking energy: -153.208 Base-Backbone interact. energy: -0.039 local terms energy: -137.533710 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -516.983171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.983171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.619341 (E_RNA) where: Base-Base interactions energy: -383.191 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.065 local terms energy: -134.363971 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -385.319179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.319179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.161877 (E_RNA) where: Base-Base interactions energy: -280.210 where: short stacking energy: -104.025 Base-Backbone interact. energy: 2.508 local terms energy: -112.459758 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -24.519 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: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -570.712693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.712693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.890319 (E_RNA) where: Base-Base interactions energy: -419.600 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.350 local terms energy: -150.940440 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -577.232763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.232763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.514750 (E_RNA) where: Base-Base interactions energy: -424.834 where: short stacking energy: -173.417 Base-Backbone interact. energy: -0.020 local terms energy: -152.660705 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -559.413208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.413208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.661359 (E_RNA) where: Base-Base interactions energy: -397.275 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.160 local terms energy: -162.226259 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -559.342886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.342886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.815009 (E_RNA) where: Base-Base interactions energy: -400.874 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.001 local terms energy: -158.939872 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -552.092512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.092512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.483756 (E_RNA) where: Base-Base interactions energy: -407.941 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.001 local terms energy: -144.541280 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -540.942723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.942723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.644840 (E_RNA) where: Base-Base interactions energy: -392.836 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.009 local terms energy: -148.799839 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -538.275463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.275463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.434530 (E_RNA) where: Base-Base interactions energy: -399.504 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.001 local terms energy: -138.929629 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -534.521089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.521089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.692067 (E_RNA) where: Base-Base interactions energy: -393.666 where: short stacking energy: -152.621 Base-Backbone interact. energy: -0.003 local terms energy: -142.584908 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -532.199880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.199880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.240940 (E_RNA) where: Base-Base interactions energy: -386.951 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.011 local terms energy: -145.278991 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -441.640839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.640839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.630650 (E_RNA) where: Base-Base interactions energy: -326.937 where: short stacking energy: -122.167 Base-Backbone interact. energy: -0.649 local terms energy: -116.045193 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -583.766886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.048741 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.135 local terms energy: -158.170380 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -572.829021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.829021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.882077 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.001 local terms energy: -159.676214 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -566.604808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.604808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.335181 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.619 local terms energy: -163.081794 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -552.882498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.882498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.031985 (E_RNA) where: Base-Base interactions energy: -398.528 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.053 local terms energy: -154.451062 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -551.717434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.717434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.860774 (E_RNA) where: Base-Base interactions energy: -394.871 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.002 local terms energy: -156.987583 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -544.398807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.398807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.039528 (E_RNA) where: Base-Base interactions energy: -397.870 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.001 local terms energy: -147.168347 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -545.475277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.475277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.840941 (E_RNA) where: Base-Base interactions energy: -392.370 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.002 local terms energy: -153.468807 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -520.285375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.285375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.959952 (E_RNA) where: Base-Base interactions energy: -382.093 where: short stacking energy: -147.879 Base-Backbone interact. energy: 1.338 local terms energy: -140.205251 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -506.079244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.079244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.023439 (E_RNA) where: Base-Base interactions energy: -378.692 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.003 local terms energy: -128.328493 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -443.830244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.830244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.889751 (E_RNA) where: Base-Base interactions energy: -325.232 where: short stacking energy: -112.296 Base-Backbone interact. energy: 0.164 local terms energy: -120.822011 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -576.931053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.931053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.058802 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.011 local terms energy: -154.147439 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -571.470813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.470813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.833761 (E_RNA) where: Base-Base interactions energy: -411.676 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.002 local terms energy: -160.155133 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -571.456967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.456967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.669296 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.000 local terms energy: -156.651949 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -555.263126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.263126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.345131 (E_RNA) where: Base-Base interactions energy: -402.971 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.020 local terms energy: -152.353927 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -546.435685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.435685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.654740 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.008 local terms energy: -152.484802 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -537.879760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.879760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.926960 (E_RNA) where: Base-Base interactions energy: -395.181 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.004 local terms energy: -143.521171 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -538.697724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.697724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.399484 (E_RNA) where: Base-Base interactions energy: -400.030 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.529 local terms energy: -138.840260 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -520.714956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.714956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.796000 (E_RNA) where: Base-Base interactions energy: -386.312 where: short stacking energy: -147.308 Base-Backbone interact. energy: -0.046 local terms energy: -134.438440 where: bonds (distance) C4'-P energy: -10.490 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -532.442491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.442491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.743776 (E_RNA) where: Base-Base interactions energy: -389.571 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.002 local terms energy: -143.170747 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -441.742903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.742903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.622292 (E_RNA) where: Base-Base interactions energy: -333.554 where: short stacking energy: -115.980 Base-Backbone interact. energy: -0.081 local terms energy: -109.987310 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -585.254069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.254069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.495164 (E_RNA) where: Base-Base interactions energy: -415.689 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.241 local terms energy: -169.565241 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -558.804731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.804731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.320637 (E_RNA) where: Base-Base interactions energy: -407.172 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.072 local terms energy: -152.076530 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -572.854679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.854679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.197575 (E_RNA) where: Base-Base interactions energy: -418.494 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.001 local terms energy: -154.846496 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -561.999366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.999366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.119433 (E_RNA) where: Base-Base interactions energy: -410.983 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.047 local terms energy: -151.089229 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -554.572085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.572085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.843980 (E_RNA) where: Base-Base interactions energy: -411.671 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.017 local terms energy: -143.156172 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -546.875312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.875312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.141897 (E_RNA) where: Base-Base interactions energy: -403.858 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.370 local terms energy: -142.913739 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -522.609884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.609884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.062226 (E_RNA) where: Base-Base interactions energy: -384.713 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.021 local terms energy: -138.328389 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -538.479806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.479806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.493778 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.044 local terms energy: -149.316958 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -515.096470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.096470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.025980 (E_RNA) where: Base-Base interactions energy: -371.731 where: short stacking energy: -144.841 Base-Backbone interact. energy: -0.290 local terms energy: -144.005385 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -418.851988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.851988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.140587 (E_RNA) where: Base-Base interactions energy: -310.848 where: short stacking energy: -126.010 Base-Backbone interact. energy: -0.940 local terms energy: -114.353246 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -582.040891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.040891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.202208 (E_RNA) where: Base-Base interactions energy: -418.184 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.047 local terms energy: -163.970895 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -578.356723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.356723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.533167 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.002 local terms energy: -162.990809 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -558.512092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.512092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.681422 (E_RNA) where: Base-Base interactions energy: -408.757 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.050 local terms energy: -149.874668 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -571.478488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.478488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.972441 (E_RNA) where: Base-Base interactions energy: -419.595 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.104 local terms energy: -152.273866 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -553.412358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.412358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.577203 (E_RNA) where: Base-Base interactions energy: -398.722 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.002 local terms energy: -154.853982 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -531.917471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.917471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.554004 (E_RNA) where: Base-Base interactions energy: -393.223 where: short stacking energy: -153.929 Base-Backbone interact. energy: -0.424 local terms energy: -138.906315 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -538.335135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.335135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.368213 (E_RNA) where: Base-Base interactions energy: -391.771 where: short stacking energy: -152.662 Base-Backbone interact. energy: -0.260 local terms energy: -146.337523 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -534.559215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.559215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.046796 (E_RNA) where: Base-Base interactions energy: -398.890 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.001 local terms energy: -136.810286 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -528.178091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.178091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.437727 (E_RNA) where: Base-Base interactions energy: -383.061 where: short stacking energy: -148.328 Base-Backbone interact. energy: -0.001 local terms energy: -145.375358 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -420.926660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.926660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.477094 (E_RNA) where: Base-Base interactions energy: -307.450 where: short stacking energy: -119.321 Base-Backbone interact. energy: -0.718 local terms energy: -121.309178 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -586.851986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.851986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.981281 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -169.890 Base-Backbone interact. energy: 0.164 local terms energy: -166.464331 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -580.450312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.450312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.810805 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.239 local terms energy: -165.565325 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -572.006718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.006718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.404431 (E_RNA) where: Base-Base interactions energy: -410.972 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.001 local terms energy: -161.431440 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -559.024645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.024645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.245586 (E_RNA) where: Base-Base interactions energy: -406.065 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.588 local terms energy: -152.965394 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -541.957650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.957650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.669268 (E_RNA) where: Base-Base interactions energy: -394.055 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.290 local terms energy: -148.324324 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -549.552607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.552607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.312329 (E_RNA) where: Base-Base interactions energy: -402.119 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.008 local terms energy: -148.185174 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -558.041814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.041814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.527896 (E_RNA) where: Base-Base interactions energy: -406.052 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.013 local terms energy: -152.547812 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -530.566859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.566859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.071923 (E_RNA) where: Base-Base interactions energy: -392.313 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.110 local terms energy: -138.648345 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -521.284973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.284973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.845322 (E_RNA) where: Base-Base interactions energy: -390.854 where: short stacking energy: -154.907 Base-Backbone interact. energy: 2.713 local terms energy: -133.704831 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -410.722047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.722047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.460862 (E_RNA) where: Base-Base interactions energy: -312.876 where: short stacking energy: -118.786 Base-Backbone interact. energy: -1.119 local terms energy: -101.465720 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -27.945 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: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -586.720208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.720208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.873290 (E_RNA) where: Base-Base interactions energy: -426.066 where: short stacking energy: -168.312 Base-Backbone interact. energy: 0.201 local terms energy: -161.008420 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -570.629109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.712114 (E_RNA) where: Base-Base interactions energy: -418.554 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.050 local terms energy: -152.108498 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -567.462613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.462613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.809132 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.492 local terms energy: -156.436762 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -559.337689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.337689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.915637 (E_RNA) where: Base-Base interactions energy: -400.223 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.280 local terms energy: -159.412814 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -539.976033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.976033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.606705 (E_RNA) where: Base-Base interactions energy: -389.191 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.007 local terms energy: -151.408492 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -548.235302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.235302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.707944 (E_RNA) where: Base-Base interactions energy: -410.754 where: short stacking energy: -166.957 Base-Backbone interact. energy: 0.394 local terms energy: -138.721837 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -535.554623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.554623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.068432 (E_RNA) where: Base-Base interactions energy: -384.689 where: short stacking energy: -148.990 Base-Backbone interact. energy: -0.529 local terms energy: -150.850060 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -538.922638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.922638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.341494 (E_RNA) where: Base-Base interactions energy: -397.476 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.025 local terms energy: -141.840417 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -525.705845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.705845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.118893 (E_RNA) where: Base-Base interactions energy: -385.966 where: short stacking energy: -151.334 Base-Backbone interact. energy: -0.400 local terms energy: -140.753433 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -409.768851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.768851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.913686 (E_RNA) where: Base-Base interactions energy: -297.803 where: short stacking energy: -111.178 Base-Backbone interact. energy: -1.344 local terms energy: -114.766530 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -589.303642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.303642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.430754 (E_RNA) where: Base-Base interactions energy: -425.326 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.298 local terms energy: -163.807210 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -573.509532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711869 (E_RNA) where: Base-Base interactions energy: -416.823 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.081 local terms energy: -156.807197 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -572.465957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.465957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.531190 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.004 local terms energy: -164.349186 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -559.935825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.935825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.103431 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.186 local terms energy: -154.457332 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -539.927891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.927891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.447730 (E_RNA) where: Base-Base interactions energy: -389.581 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.005 local terms energy: -151.010873 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -549.832227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.832227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.870884 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.013 local terms energy: -155.224874 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -539.039751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.039751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.252083 (E_RNA) where: Base-Base interactions energy: -382.633 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.610 local terms energy: -157.009182 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -515.112441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.112441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.652582 (E_RNA) where: Base-Base interactions energy: -370.285 where: short stacking energy: -141.749 Base-Backbone interact. energy: 0.620 local terms energy: -145.987546 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -514.318270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.318270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.452221 (E_RNA) where: Base-Base interactions energy: -380.088 where: short stacking energy: -145.053 Base-Backbone interact. energy: -0.210 local terms energy: -134.154726 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -423.948861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.948861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.315297 (E_RNA) where: Base-Base interactions energy: -311.803 where: short stacking energy: -112.379 Base-Backbone interact. energy: 1.618 local terms energy: -116.130309 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -577.725072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.725072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048705 (E_RNA) where: Base-Base interactions energy: -409.836 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.002 local terms energy: -168.211070 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -571.546404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.546404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.619815 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.138 local terms energy: -157.815899 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -581.020404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.020404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.535996 (E_RNA) where: Base-Base interactions energy: -413.605 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.597 local terms energy: -167.415788 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -563.882111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.882111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.343165 (E_RNA) where: Base-Base interactions energy: -407.165 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.150 local terms energy: -157.028210 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -540.306850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.306850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.462554 (E_RNA) where: Base-Base interactions energy: -396.619 where: short stacking energy: -152.948 Base-Backbone interact. energy: 0.430 local terms energy: -146.227462 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -554.686402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.686402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.138658 (E_RNA) where: Base-Base interactions energy: -397.440 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.301 local terms energy: -157.397431 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -542.434946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.434946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.012262 (E_RNA) where: Base-Base interactions energy: -384.878 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.001 local terms energy: -158.132861 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -534.066755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.066755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.478905 (E_RNA) where: Base-Base interactions energy: -394.603 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.050 local terms energy: -140.111058 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -525.299794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.299794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.594154 (E_RNA) where: Base-Base interactions energy: -382.963 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.126 local terms energy: -142.505966 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -453.613892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.613892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.593376 (E_RNA) where: Base-Base interactions energy: -333.397 where: short stacking energy: -123.280 Base-Backbone interact. energy: 0.129 local terms energy: -124.325349 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 3.979 (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: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -588.185089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.233654 (E_RNA) where: Base-Base interactions energy: -422.362 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.001 local terms energy: -165.871529 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -568.160305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.160305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.445751 (E_RNA) where: Base-Base interactions energy: -408.762 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.006 local terms energy: -159.874446 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -567.391576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.391576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.623338 (E_RNA) where: Base-Base interactions energy: -403.071 where: short stacking energy: -160.265 Base-Backbone interact. energy: 0.639 local terms energy: -165.191246 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -550.360617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.360617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.715708 (E_RNA) where: Base-Base interactions energy: -397.434 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.007 local terms energy: -153.275294 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -546.478270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.478270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.119037 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.001 local terms energy: -152.847647 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -539.327064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.327064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.470935 (E_RNA) where: Base-Base interactions energy: -405.505 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.001 local terms energy: -134.581936 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -540.570658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.570658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.118696 (E_RNA) where: Base-Base interactions energy: -398.060 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.548 local terms energy: -143.032849 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -522.917126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.917126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.103200 (E_RNA) where: Base-Base interactions energy: -379.668 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.253 local terms energy: -143.182355 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -514.817637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.817637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.268012 (E_RNA) where: Base-Base interactions energy: -387.268 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.001 local terms energy: -127.999690 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -452.233077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.233077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.943497 (E_RNA) where: Base-Base interactions energy: -327.018 where: short stacking energy: -123.199 Base-Backbone interact. energy: 0.903 local terms energy: -131.829098 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -31.315 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: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -584.842769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.842769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.956735 (E_RNA) where: Base-Base interactions energy: -418.960 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.001 local terms energy: -165.996164 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -586.991539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.102251 (E_RNA) where: Base-Base interactions energy: -418.188 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.001 local terms energy: -168.913173 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -568.785178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.785178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.054531 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.296 local terms energy: -160.425581 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.841 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -540.605034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.605034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.925867 (E_RNA) where: Base-Base interactions energy: -389.218 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.052 local terms energy: -152.389966 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -541.035870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.035870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.189248 (E_RNA) where: Base-Base interactions energy: -392.283 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.618 local terms energy: -148.288825 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -548.792782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.792782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.104514 (E_RNA) where: Base-Base interactions energy: -395.583 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.001 local terms energy: -153.520681 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -550.679642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.679642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.828671 (E_RNA) where: Base-Base interactions energy: -406.234 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.001 local terms energy: -144.593594 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -520.672786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.672786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.321348 (E_RNA) where: Base-Base interactions energy: -387.517 where: short stacking energy: -144.018 Base-Backbone interact. energy: -0.291 local terms energy: -133.514169 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -528.796284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.796284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.486318 (E_RNA) where: Base-Base interactions energy: -389.613 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.022 local terms energy: -139.850668 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -407.885769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.885769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.237585 (E_RNA) where: Base-Base interactions energy: -294.061 where: short stacking energy: -109.717 Base-Backbone interact. energy: -0.108 local terms energy: -118.068348 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 4.352 (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: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -585.512790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.512790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.799388 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -175.226 Base-Backbone interact. energy: -0.012 local terms energy: -165.807131 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -571.961743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.961743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.051896 (E_RNA) where: Base-Base interactions energy: -423.375 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.634 local terms energy: -148.043158 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -560.832515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.832515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.017650 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.234 local terms energy: -150.865772 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -541.912637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.912637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.309991 (E_RNA) where: Base-Base interactions energy: -392.304 where: short stacking energy: -147.381 Base-Backbone interact. energy: -0.020 local terms energy: -153.813956 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.829 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -552.019443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.019443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.418230 (E_RNA) where: Base-Base interactions energy: -401.198 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.314 local terms energy: -151.998888 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -537.455032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.455032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.088596 (E_RNA) where: Base-Base interactions energy: -388.122 where: short stacking energy: -148.093 Base-Backbone interact. energy: -0.741 local terms energy: -149.225817 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -536.315306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.315306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.458831 (E_RNA) where: Base-Base interactions energy: -396.867 where: short stacking energy: -153.052 Base-Backbone interact. energy: -0.006 local terms energy: -139.586048 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -537.876580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.876580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.019477 (E_RNA) where: Base-Base interactions energy: -396.603 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.001 local terms energy: -141.488943 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -524.849364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.849364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.151252 (E_RNA) where: Base-Base interactions energy: -384.536 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.050 local terms energy: -140.565227 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -392.787166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.787166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.070330 (E_RNA) where: Base-Base interactions energy: -280.344 where: short stacking energy: -105.804 Base-Backbone interact. energy: -0.726 local terms energy: -119.999629 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -593.999520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.999520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.146178 (E_RNA) where: Base-Base interactions energy: -427.281 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.002 local terms energy: -166.863387 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -578.454342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.454342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.604614 (E_RNA) where: Base-Base interactions energy: -412.131 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.002 local terms energy: -166.471161 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -565.978708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.978708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.189738 (E_RNA) where: Base-Base interactions energy: -410.569 where: short stacking energy: -167.075 Base-Backbone interact. energy: 0.021 local terms energy: -155.641060 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -573.289826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.289826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.396308 (E_RNA) where: Base-Base interactions energy: -414.127 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.003 local terms energy: -159.344990 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -537.548632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.548632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.896943 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.150 local terms energy: -135.669390 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -535.896322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.896322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.693824 (E_RNA) where: Base-Base interactions energy: -389.649 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.418 local terms energy: -146.626344 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -533.874820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.874820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.459619 (E_RNA) where: Base-Base interactions energy: -387.264 where: short stacking energy: -151.203 Base-Backbone interact. energy: -0.008 local terms energy: -147.187668 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -523.879644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.879644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.059197 (E_RNA) where: Base-Base interactions energy: -383.792 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.500 local terms energy: -139.766491 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -528.172199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.172199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.301147 (E_RNA) where: Base-Base interactions energy: -387.175 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.001 local terms energy: -141.125229 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -382.691740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.691740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.275174 (E_RNA) where: Base-Base interactions energy: -278.491 where: short stacking energy: -112.233 Base-Backbone interact. energy: 0.792 local terms energy: -111.576017 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 6.583 (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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -580.148293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.148293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.335771 (E_RNA) where: Base-Base interactions energy: -418.471 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.005 local terms energy: -161.859666 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -571.652439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.652439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.481317 (E_RNA) where: Base-Base interactions energy: -416.074 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.170 local terms energy: -156.237464 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -571.651181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.651181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.010796 (E_RNA) where: Base-Base interactions energy: -417.490 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.007 local terms energy: -154.514083 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -569.417016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.417016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.640275 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.006 local terms energy: -157.392976 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -547.278978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.278978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.677937 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.017 local terms energy: -147.505549 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -541.734503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.734503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.992676 (E_RNA) where: Base-Base interactions energy: -396.617 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.003 local terms energy: -145.373345 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -539.015161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.015161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.219620 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.006 local terms energy: -143.422319 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -532.449124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.449124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.625520 (E_RNA) where: Base-Base interactions energy: -385.910 where: short stacking energy: -150.009 Base-Backbone interact. energy: -0.000 local terms energy: -147.947832 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -521.834891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.834891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.022080 (E_RNA) where: Base-Base interactions energy: -383.765 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.001 local terms energy: -138.255313 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -409.742419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.742419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.998204 (E_RNA) where: Base-Base interactions energy: -297.385 where: short stacking energy: -109.101 Base-Backbone interact. energy: 2.359 local terms energy: -116.972134 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -583.669207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.669207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.957236 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.000 local terms energy: -161.154037 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -575.253173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.253173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.391634 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.215 local terms energy: -160.435470 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -573.710842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.710842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966809 (E_RNA) where: Base-Base interactions energy: -410.415 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.011 local terms energy: -163.540536 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -562.562765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.562765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.243999 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.211 local terms energy: -154.941119 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -523.171863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.171863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.811035 (E_RNA) where: Base-Base interactions energy: -391.067 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.008 local terms energy: -132.735940 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -540.289485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.289485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628977 (E_RNA) where: Base-Base interactions energy: -405.832 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.132 local terms energy: -134.664794 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -543.242640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.242640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.159142 (E_RNA) where: Base-Base interactions energy: -398.243 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.506 local terms energy: -145.410299 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -526.439354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.439354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.685401 (E_RNA) where: Base-Base interactions energy: -396.187 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.001 local terms energy: -131.433534 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -519.717948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.717948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.173466 (E_RNA) where: Base-Base interactions energy: -385.333 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.251 local terms energy: -134.589466 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -440.599577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.599577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.006071 (E_RNA) where: Base-Base interactions energy: -326.255 where: short stacking energy: -123.398 Base-Backbone interact. energy: -0.074 local terms energy: -116.903025 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -588.147184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.147184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.302428 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.002 local terms energy: -167.532972 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -573.091163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.231112 (E_RNA) where: Base-Base interactions energy: -414.971 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.014 local terms energy: -158.611903 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -569.907241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.907241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.186064 (E_RNA) where: Base-Base interactions energy: -403.196 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.167 local terms energy: -166.823531 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -558.550008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.550008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.304837 (E_RNA) where: Base-Base interactions energy: -398.554 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.001 local terms energy: -161.965865 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -547.153308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.153308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.447035 (E_RNA) where: Base-Base interactions energy: -396.723 where: short stacking energy: -158.212 Base-Backbone interact. energy: 0.063 local terms energy: -150.787291 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -537.233430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.233430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.683282 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.752 local terms energy: -138.762475 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -547.646064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.646064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.709666 (E_RNA) where: Base-Base interactions energy: -400.823 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.014 local terms energy: -149.169784 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -526.876746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.876746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.329231 (E_RNA) where: Base-Base interactions energy: -389.028 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.003 local terms energy: -138.298827 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -512.949916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.949916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.193961 (E_RNA) where: Base-Base interactions energy: -386.482 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.098 local terms energy: -126.614715 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -461.682391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.682391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.544310 (E_RNA) where: Base-Base interactions energy: -348.985 where: short stacking energy: -137.006 Base-Backbone interact. energy: 0.234 local terms energy: -114.484981 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -575.184126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395922 (E_RNA) where: Base-Base interactions energy: -412.382 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.417 local terms energy: -162.596491 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -571.131403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.131403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.771156 (E_RNA) where: Base-Base interactions energy: -403.644 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.006 local terms energy: -168.121770 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -574.468683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.468683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.765619 (E_RNA) where: Base-Base interactions energy: -414.183 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.412 local terms energy: -160.170881 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -559.044679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.044679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.483636 (E_RNA) where: Base-Base interactions energy: -406.385 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.307 local terms energy: -152.792139 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -557.675611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.675611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.804367 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.404 local terms energy: -153.405476 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -545.052657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.052657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.184525 (E_RNA) where: Base-Base interactions energy: -408.917 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.008 local terms energy: -136.758116 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -543.252373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.252373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.588880 (E_RNA) where: Base-Base interactions energy: -398.815 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.085 local terms energy: -144.688344 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -521.914024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.914024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.284759 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.039 local terms energy: -139.928253 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -509.534184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.534184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.000762 (E_RNA) where: Base-Base interactions energy: -380.110 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.007 local terms energy: -129.884486 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -470.528903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.528903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.598535 (E_RNA) where: Base-Base interactions energy: -337.328 where: short stacking energy: -129.081 Base-Backbone interact. energy: 3.846 local terms energy: -138.657458 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -587.373523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.373523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.505131 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.020 local terms energy: -163.848295 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -573.476190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.476190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.544980 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.157 local terms energy: -161.351695 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -566.941831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.941831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632817 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.085 local terms energy: -152.985262 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -572.453507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.453507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.739829 (E_RNA) where: Base-Base interactions energy: -402.767 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.000 local terms energy: -169.972595 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -547.564991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.564991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.719692 (E_RNA) where: Base-Base interactions energy: -392.736 where: short stacking energy: -152.479 Base-Backbone interact. energy: -0.004 local terms energy: -155.392874 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -557.774497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.774497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.034409 (E_RNA) where: Base-Base interactions energy: -397.756 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.004 local terms energy: -160.274093 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -529.291757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.291757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.180782 (E_RNA) where: Base-Base interactions energy: -388.697 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.323 local terms energy: -141.160541 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -533.623619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.623619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.923476 (E_RNA) where: Base-Base interactions energy: -392.285 where: short stacking energy: -149.619 Base-Backbone interact. energy: -0.337 local terms energy: -141.301667 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -516.125460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.125460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.540542 (E_RNA) where: Base-Base interactions energy: -378.181 where: short stacking energy: -139.730 Base-Backbone interact. energy: -0.001 local terms energy: -138.358505 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -447.033859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.033859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.916634 (E_RNA) where: Base-Base interactions energy: -343.205 where: short stacking energy: -132.474 Base-Backbone interact. energy: 1.354 local terms energy: -106.277473 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -594.031697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.031697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.283201 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.003 local terms energy: -160.818359 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -557.805106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.805106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.075225 (E_RNA) where: Base-Base interactions energy: -408.511 where: short stacking energy: -164.696 Base-Backbone interact. energy: 0.075 local terms energy: -149.640010 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -559.865356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.865356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.006693 (E_RNA) where: Base-Base interactions energy: -404.657 where: short stacking energy: -151.082 Base-Backbone interact. energy: -0.087 local terms energy: -155.263079 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -563.335960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.335960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.761171 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.014 local terms energy: -147.213622 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -550.119434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.119434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.437268 (E_RNA) where: Base-Base interactions energy: -405.223 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.003 local terms energy: -145.211303 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -540.464351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.464351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.968946 (E_RNA) where: Base-Base interactions energy: -400.054 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.657 local terms energy: -140.257728 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -534.993795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.993795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.243126 (E_RNA) where: Base-Base interactions energy: -385.154 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.001 local terms energy: -150.088755 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -516.700011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.700011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.353168 (E_RNA) where: Base-Base interactions energy: -381.364 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.002 local terms energy: -135.986894 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -514.618943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.618943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.948316 (E_RNA) where: Base-Base interactions energy: -372.723 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.650 local terms energy: -141.574805 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -443.190686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.190686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.090186 (E_RNA) where: Base-Base interactions energy: -323.216 where: short stacking energy: -116.812 Base-Backbone interact. energy: 2.265 local terms energy: -123.366185 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -580.512532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.512532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.851320 (E_RNA) where: Base-Base interactions energy: -420.074 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.002 local terms energy: -161.334257 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.339 (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: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -573.993209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.186641 (E_RNA) where: Base-Base interactions energy: -409.454 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.020 local terms energy: -164.712787 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -573.936901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.936901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.241288 (E_RNA) where: Base-Base interactions energy: -412.873 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.210 local terms energy: -161.158620 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -568.090343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.090343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.246678 (E_RNA) where: Base-Base interactions energy: -410.997 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.007 local terms energy: -157.243255 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -542.007320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.007320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.578542 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.127 local terms energy: -131.572528 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -550.000549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.000549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.396900 (E_RNA) where: Base-Base interactions energy: -397.193 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.001 local terms energy: -153.203317 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -534.426820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.426820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.128193 (E_RNA) where: Base-Base interactions energy: -393.800 where: short stacking energy: -150.480 Base-Backbone interact. energy: -0.065 local terms energy: -141.262859 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -527.405280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.405280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.645977 (E_RNA) where: Base-Base interactions energy: -380.688 where: short stacking energy: -145.770 Base-Backbone interact. energy: -0.001 local terms energy: -146.956772 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -524.874492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.874492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.227358 (E_RNA) where: Base-Base interactions energy: -385.908 where: short stacking energy: -147.536 Base-Backbone interact. energy: -0.008 local terms energy: -139.613622 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.353 (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: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -449.040092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.040092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.907163 (E_RNA) where: Base-Base interactions energy: -335.958 where: short stacking energy: -131.772 Base-Backbone interact. energy: -1.028 local terms energy: -114.920518 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -580.950033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.950033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.132958 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.154 local terms energy: -158.708489 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -579.446092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.446092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.900157 (E_RNA) where: Base-Base interactions energy: -409.752 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.041 local terms energy: -170.106462 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -575.272287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.272287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.414973 (E_RNA) where: Base-Base interactions energy: -414.357 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.605 local terms energy: -160.452711 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -555.334263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.334263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.565306 (E_RNA) where: Base-Base interactions energy: -408.609 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.001 local terms energy: -146.955595 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -554.757690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.757690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.150781 (E_RNA) where: Base-Base interactions energy: -403.060 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.007 local terms energy: -152.083838 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -542.340128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.340128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.759159 (E_RNA) where: Base-Base interactions energy: -392.283 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.001 local terms energy: -150.474726 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -532.585902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.585902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.159884 (E_RNA) where: Base-Base interactions energy: -397.363 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.051 local terms energy: -135.746417 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -530.194132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.194132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.496542 (E_RNA) where: Base-Base interactions energy: -394.071 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.018 local terms energy: -136.407929 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -517.938239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.938239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.176830 (E_RNA) where: Base-Base interactions energy: -383.754 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.960 local terms energy: -133.462817 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -413.945258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.945258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.569893 (E_RNA) where: Base-Base interactions energy: -298.878 where: short stacking energy: -110.841 Base-Backbone interact. energy: -0.685 local terms energy: -122.704912 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 7.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -584.756663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.756663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.898887 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.772 local terms energy: -162.947913 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -569.602277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.602277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.078393 (E_RNA) where: Base-Base interactions energy: -414.621 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.102 local terms energy: -155.716414 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -559.745147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.745147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.935316 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.614 local terms energy: -151.947169 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -555.777557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.993864 (E_RNA) where: Base-Base interactions energy: -402.351 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.003 local terms energy: -153.639507 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -554.390382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.390382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.619415 (E_RNA) where: Base-Base interactions energy: -416.777 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.016 local terms energy: -137.827197 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -538.033850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.033850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.333620 (E_RNA) where: Base-Base interactions energy: -395.911 where: short stacking energy: -154.652 Base-Backbone interact. energy: -0.214 local terms energy: -142.208570 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -546.872743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.872743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.324297 (E_RNA) where: Base-Base interactions energy: -392.949 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.050 local terms energy: -154.324737 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -532.794916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.794916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.267412 (E_RNA) where: Base-Base interactions energy: -380.834 where: short stacking energy: -144.845 Base-Backbone interact. energy: -0.128 local terms energy: -152.305503 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -529.672611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.672611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.003873 (E_RNA) where: Base-Base interactions energy: -390.288 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.012 local terms energy: -139.703311 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -407.821761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.821761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.427998 (E_RNA) where: Base-Base interactions energy: -312.563 where: short stacking energy: -111.587 Base-Backbone interact. energy: 2.261 local terms energy: -101.175210 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -584.267733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.267733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.480053 (E_RNA) where: Base-Base interactions energy: -421.596 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.637 local terms energy: -163.151601 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -569.150745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.150745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.305845 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.054 local terms energy: -159.390822 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -571.830175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.830175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.282373 (E_RNA) where: Base-Base interactions energy: -408.305 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.002 local terms energy: -163.975055 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -561.872575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.872575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.136902 (E_RNA) where: Base-Base interactions energy: -403.977 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.000 local terms energy: -158.159751 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -570.437222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.437222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.624745 (E_RNA) where: Base-Base interactions energy: -410.968 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.088 local terms energy: -159.568195 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -536.583992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.583992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.893243 (E_RNA) where: Base-Base interactions energy: -393.032 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.009 local terms energy: -144.464393 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -538.579692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.579692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.853765 (E_RNA) where: Base-Base interactions energy: -396.762 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.001 local terms energy: -142.091655 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -527.406215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.406215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.516993 (E_RNA) where: Base-Base interactions energy: -381.715 where: short stacking energy: -142.809 Base-Backbone interact. energy: -0.009 local terms energy: -145.793019 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -537.778659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.778659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.517977 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.002 local terms energy: -147.061069 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -421.293150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.293150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.250221 (E_RNA) where: Base-Base interactions energy: -319.915 where: short stacking energy: -118.009 Base-Backbone interact. energy: -0.951 local terms energy: -108.606166 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -578.581293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.581293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.640352 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.033 local terms energy: -162.073289 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -563.937395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.937395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.263628 (E_RNA) where: Base-Base interactions energy: -411.768 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.073 local terms energy: -152.422459 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -565.708029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.708029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.921094 (E_RNA) where: Base-Base interactions energy: -405.706 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.627 local terms energy: -160.405257 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -578.220189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.220189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.313090 (E_RNA) where: Base-Base interactions energy: -414.172 where: short stacking energy: -173.465 Base-Backbone interact. energy: -0.011 local terms energy: -164.130083 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -550.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.915350 (E_RNA) where: Base-Base interactions energy: -400.979 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.062 local terms energy: -150.121864 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -554.863761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.863761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.309525 (E_RNA) where: Base-Base interactions energy: -400.691 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.189 local terms energy: -154.430302 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -535.561764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.561764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.896824 (E_RNA) where: Base-Base interactions energy: -383.730 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.359 local terms energy: -151.807833 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -523.910984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.910984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.350754 (E_RNA) where: Base-Base interactions energy: -383.433 where: short stacking energy: -146.430 Base-Backbone interact. energy: -0.214 local terms energy: -140.703165 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -515.197274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.197274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.486011 (E_RNA) where: Base-Base interactions energy: -386.876 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.024 local terms energy: -129.564206 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -431.611965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.611965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.318311 (E_RNA) where: Base-Base interactions energy: -318.850 where: short stacking energy: -128.134 Base-Backbone interact. energy: -0.261 local terms energy: -119.705128 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -581.882166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.882166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.174683 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.035 local terms energy: -160.228679 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -573.749024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.749024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.220680 (E_RNA) where: Base-Base interactions energy: -416.421 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.001 local terms energy: -157.798279 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -574.065607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.299706 (E_RNA) where: Base-Base interactions energy: -406.883 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.068 local terms energy: -167.348208 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -560.976716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.224587 (E_RNA) where: Base-Base interactions energy: -406.789 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.004 local terms energy: -154.431107 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -553.942640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.942640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.549309 (E_RNA) where: Base-Base interactions energy: -404.383 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.291 local terms energy: -149.875456 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -547.915087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.915087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.363385 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.017 local terms energy: -140.904846 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -535.784725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.784725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.348868 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -149.546 Base-Backbone interact. energy: -0.023 local terms energy: -150.051624 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -522.406732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.406732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.633918 (E_RNA) where: Base-Base interactions energy: -389.356 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.002 local terms energy: -133.276223 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -504.529388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.529388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.441864 (E_RNA) where: Base-Base interactions energy: -376.135 where: short stacking energy: -146.799 Base-Backbone interact. energy: -0.009 local terms energy: -129.298275 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -413.755365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.755365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.596694 (E_RNA) where: Base-Base interactions energy: -317.333 where: short stacking energy: -115.649 Base-Backbone interact. energy: -1.321 local terms energy: -106.942895 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 11.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -583.094612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.094612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.157022 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.002 local terms energy: -163.360312 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -573.890291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.890291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.212154 (E_RNA) where: Base-Base interactions energy: -408.857 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.001 local terms energy: -165.354636 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -566.662402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.662402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.924628 (E_RNA) where: Base-Base interactions energy: -412.728 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.005 local terms energy: -154.191724 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -564.070370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.070370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829176 (E_RNA) where: Base-Base interactions energy: -411.763 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.402 local terms energy: -152.663275 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -568.498376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.498376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.728348 (E_RNA) where: Base-Base interactions energy: -408.515 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.001 local terms energy: -160.212513 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -543.483151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.483151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.708678 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.398 local terms energy: -138.741608 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -520.544119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.544119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.031343 (E_RNA) where: Base-Base interactions energy: -386.605 where: short stacking energy: -144.923 Base-Backbone interact. energy: -0.117 local terms energy: -134.309761 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -539.179416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.179416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.808430 (E_RNA) where: Base-Base interactions energy: -391.969 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.292 local terms energy: -147.547160 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -499.696506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.696506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.348686 (E_RNA) where: Base-Base interactions energy: -371.841 where: short stacking energy: -142.879 Base-Backbone interact. energy: -0.045 local terms energy: -128.463213 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -392.770609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.770609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.753378 (E_RNA) where: Base-Base interactions energy: -294.716 where: short stacking energy: -111.715 Base-Backbone interact. energy: -0.266 local terms energy: -107.829061 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 9.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -585.132117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.132117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.302273 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.049 local terms energy: -160.703995 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -576.594968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.594968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.734923 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.001 local terms energy: -158.136977 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -562.477818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.477818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.869914 (E_RNA) where: Base-Base interactions energy: -408.121 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.042 local terms energy: -154.706200 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -558.892882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.241410 (E_RNA) where: Base-Base interactions energy: -400.606 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.007 local terms energy: -158.659738 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -550.047107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.047107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.135606 (E_RNA) where: Base-Base interactions energy: -395.485 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.087 local terms energy: -156.172784 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -546.637516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.637516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.531773 (E_RNA) where: Base-Base interactions energy: -399.048 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.002 local terms energy: -148.481795 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -545.045057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.045057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.336746 (E_RNA) where: Base-Base interactions energy: -394.123 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.041 local terms energy: -151.172330 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -531.300891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.300891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.833036 (E_RNA) where: Base-Base interactions energy: -386.967 where: short stacking energy: -147.802 Base-Backbone interact. energy: -0.073 local terms energy: -145.481222 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -510.749558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.749558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.323015 (E_RNA) where: Base-Base interactions energy: -375.545 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.286 local terms energy: -136.084616 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -436.101909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.101909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.726221 (E_RNA) where: Base-Base interactions energy: -321.996 where: short stacking energy: -119.970 Base-Backbone interact. energy: 0.449 local terms energy: -116.599609 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -582.025710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.025710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.119531 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.008 local terms energy: -157.054062 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -573.319271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.585487 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.052 local terms energy: -166.637182 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -574.031334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.031334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.458209 (E_RNA) where: Base-Base interactions energy: -419.769 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.009 local terms energy: -155.388730 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -568.367824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.367824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.806723 (E_RNA) where: Base-Base interactions energy: -414.177 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.754 local terms energy: -153.874832 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -556.356053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.356053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.554394 (E_RNA) where: Base-Base interactions energy: -405.493 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.290 local terms energy: -151.372581 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -556.445677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.445677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.935413 (E_RNA) where: Base-Base interactions energy: -398.090 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.007 local terms energy: -158.838476 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -528.792092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.792092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.089359 (E_RNA) where: Base-Base interactions energy: -393.677 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.003 local terms energy: -135.409283 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -521.163599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.163599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.325414 (E_RNA) where: Base-Base interactions energy: -376.154 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.016 local terms energy: -145.155378 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -518.312380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.312380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.880409 (E_RNA) where: Base-Base interactions energy: -375.376 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.001 local terms energy: -143.503450 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -429.633055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.633055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.038801 (E_RNA) where: Base-Base interactions energy: -318.732 where: short stacking energy: -120.357 Base-Backbone interact. energy: -1.290 local terms energy: -117.780600 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -575.146136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.146136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.346945 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.122 local terms energy: -162.392055 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -575.799705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.799705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.022460 (E_RNA) where: Base-Base interactions energy: -411.742 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.407 local terms energy: -163.953427 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -568.261046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.261046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.442981 (E_RNA) where: Base-Base interactions energy: -418.713 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.123 local terms energy: -149.607269 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -565.433576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.433576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.726408 (E_RNA) where: Base-Base interactions energy: -414.077 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.796 local terms energy: -151.144315 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -555.412425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.412425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847257 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.111 local terms energy: -148.020359 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -533.165859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.165859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.207054 (E_RNA) where: Base-Base interactions energy: -384.196 where: short stacking energy: -144.899 Base-Backbone interact. energy: -0.277 local terms energy: -148.734072 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -537.723786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.723786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.904769 (E_RNA) where: Base-Base interactions energy: -379.862 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.221 local terms energy: -159.083512 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -532.004490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.004490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.220968 (E_RNA) where: Base-Base interactions energy: -388.243 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.072 local terms energy: -143.906854 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -524.504083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.504083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.407976 (E_RNA) where: Base-Base interactions energy: -385.147 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.161 local terms energy: -140.314171 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -393.986034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.986034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.919637 (E_RNA) where: Base-Base interactions energy: -294.053 where: short stacking energy: -111.037 Base-Backbone interact. energy: -1.869 local terms energy: -106.997334 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -575.823221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.823221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.083571 (E_RNA) where: Base-Base interactions energy: -411.557 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.005 local terms energy: -164.960735 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -573.153156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.153156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.474538 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.006 local terms energy: -153.931693 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -561.258472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.258472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.486001 (E_RNA) where: Base-Base interactions energy: -394.801 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.123 local terms energy: -166.562018 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -563.390237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.788479 (E_RNA) where: Base-Base interactions energy: -410.964 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.060 local terms energy: -152.764013 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -552.914990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.914990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.025791 (E_RNA) where: Base-Base interactions energy: -406.354 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.275 local terms energy: -146.397044 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -534.755946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.755946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.939514 (E_RNA) where: Base-Base interactions energy: -399.330 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.011 local terms energy: -135.598090 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -540.546002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.546002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.338335 (E_RNA) where: Base-Base interactions energy: -388.441 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.241 local terms energy: -152.656621 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -544.807796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.807796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.954241 (E_RNA) where: Base-Base interactions energy: -396.173 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.452 local terms energy: -148.574431 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -505.911539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.911539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.355481 (E_RNA) where: Base-Base interactions energy: -375.594 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.444 local terms energy: -130.317384 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -413.857159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.857159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.215012 (E_RNA) where: Base-Base interactions energy: -299.516 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.419 local terms energy: -122.279849 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -33.444 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: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -578.865505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.865505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.197936 (E_RNA) where: Base-Base interactions energy: -416.414 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.119 local terms energy: -162.665424 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -571.223941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.223941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.500591 (E_RNA) where: Base-Base interactions energy: -414.893 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.001 local terms energy: -156.606352 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -562.346467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.346467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.656322 (E_RNA) where: Base-Base interactions energy: -398.525 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.482 local terms energy: -163.649431 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -560.953837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.953837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.992884 (E_RNA) where: Base-Base interactions energy: -410.146 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.297 local terms energy: -150.775419 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -569.684391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.684391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.806182 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.041 local terms energy: -160.434752 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -549.717722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.717722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.890688 (E_RNA) where: Base-Base interactions energy: -408.516 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.001 local terms energy: -141.373872 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -519.915331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.915331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.592687 (E_RNA) where: Base-Base interactions energy: -381.550 where: short stacking energy: -151.689 Base-Backbone interact. energy: -0.675 local terms energy: -138.368527 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -521.388562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.388562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.196389 (E_RNA) where: Base-Base interactions energy: -377.427 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.925 local terms energy: -143.843792 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -518.261142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.261142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.554848 (E_RNA) where: Base-Base interactions energy: -379.269 where: short stacking energy: -147.882 Base-Backbone interact. energy: -0.066 local terms energy: -139.219996 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -392.779606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.779606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.937857 (E_RNA) where: Base-Base interactions energy: -291.890 where: short stacking energy: -104.797 Base-Backbone interact. energy: 0.301 local terms energy: -105.348304 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -578.510016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.510016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.760010 (E_RNA) where: Base-Base interactions energy: -418.184 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.001 local terms energy: -160.575612 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -584.250932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.250932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.414207 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.052 local terms energy: -156.979354 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -557.784944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.784944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.139728 (E_RNA) where: Base-Base interactions energy: -397.776 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.018 local terms energy: -160.346286 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -558.015326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.015326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.492245 (E_RNA) where: Base-Base interactions energy: -403.988 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.125 local terms energy: -154.497837 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -562.338407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.338407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841853 (E_RNA) where: Base-Base interactions energy: -410.615 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.009 local terms energy: -152.217607 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -543.713865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.713865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.847769 (E_RNA) where: Base-Base interactions energy: -386.382 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.629 local terms energy: -156.836656 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -546.356431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.356431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.770706 (E_RNA) where: Base-Base interactions energy: -403.178 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.017 local terms energy: -143.575762 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -527.426151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.426151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.717635 (E_RNA) where: Base-Base interactions energy: -395.025 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.049 local terms energy: -132.643741 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -533.192277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.192277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.565905 (E_RNA) where: Base-Base interactions energy: -389.491 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.131 local terms energy: -143.943845 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -403.716009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.716009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.058722 (E_RNA) where: Base-Base interactions energy: -292.790 where: short stacking energy: -115.982 Base-Backbone interact. energy: -0.802 local terms energy: -123.467055 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 13.343 (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: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -584.926178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.926178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.039483 (E_RNA) where: Base-Base interactions energy: -424.351 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.000 local terms energy: -160.688563 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -564.224139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.224139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.112829 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.023 local terms energy: -153.767817 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -560.201121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.201121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.334780 (E_RNA) where: Base-Base interactions energy: -401.984 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.305 local terms energy: -158.353609 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -555.986414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.986414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.086346 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.002 local terms energy: -155.195217 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -543.760519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.760519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.786375 (E_RNA) where: Base-Base interactions energy: -398.502 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.368 local terms energy: -144.916376 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -544.272253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.272253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.929779 (E_RNA) where: Base-Base interactions energy: -386.314 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.237 local terms energy: -158.593750 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -537.540008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.540008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.745466 (E_RNA) where: Base-Base interactions energy: -389.733 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.001 local terms energy: -148.011198 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -528.286318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.286318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.626913 (E_RNA) where: Base-Base interactions energy: -377.193 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.002 local terms energy: -151.431635 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -527.759891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.759891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.123981 (E_RNA) where: Base-Base interactions energy: -373.689 where: short stacking energy: -145.538 Base-Backbone interact. energy: -0.212 local terms energy: -154.222818 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -471.313387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.313387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.206248 (E_RNA) where: Base-Base interactions energy: -340.826 where: short stacking energy: -128.922 Base-Backbone interact. energy: -0.151 local terms energy: -131.229202 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -589.780650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.780650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279387 (E_RNA) where: Base-Base interactions energy: -423.838 where: short stacking energy: -175.217 Base-Backbone interact. energy: -0.213 local terms energy: -166.228340 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -582.653963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.653963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.846507 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.003 local terms energy: -163.918680 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -569.860348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.860348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.142668 (E_RNA) where: Base-Base interactions energy: -414.711 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.001 local terms energy: -155.430934 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -549.529934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.529934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.106215 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.185 local terms energy: -151.773926 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -555.579537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.579537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.657656 (E_RNA) where: Base-Base interactions energy: -400.188 where: short stacking energy: -154.724 Base-Backbone interact. energy: -0.077 local terms energy: -156.207320 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -534.287599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.287599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.905958 (E_RNA) where: Base-Base interactions energy: -382.173 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.127 local terms energy: -152.605739 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -527.586148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.586148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.291337 (E_RNA) where: Base-Base interactions energy: -384.267 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.001 local terms energy: -144.023774 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.705 (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: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -540.724123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.724123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.331137 (E_RNA) where: Base-Base interactions energy: -391.804 where: short stacking energy: -151.280 Base-Backbone interact. energy: -0.001 local terms energy: -153.262423 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.736 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -492.441895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.441895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.640682 (E_RNA) where: Base-Base interactions energy: -372.195 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.211 local terms energy: -120.234241 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -505.374829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.374829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.863850 (E_RNA) where: Base-Base interactions energy: -367.655 where: short stacking energy: -141.493 Base-Backbone interact. energy: -0.004 local terms energy: -138.204494 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -585.409493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.409493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.686940 (E_RNA) where: Base-Base interactions energy: -425.510 where: short stacking energy: -172.661 Base-Backbone interact. energy: -0.000 local terms energy: -160.176052 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -569.458651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.458651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.520594 (E_RNA) where: Base-Base interactions energy: -411.880 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.198 local terms energy: -157.442610 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -572.975704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.975704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.588000 (E_RNA) where: Base-Base interactions energy: -408.882 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.002 local terms energy: -165.451779 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.612 (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: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -571.112174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.112174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.222893 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.001 local terms energy: -164.134228 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -547.172002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.172002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.310219 (E_RNA) where: Base-Base interactions energy: -401.865 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.956 local terms energy: -144.768525 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -540.816308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.816308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337616 (E_RNA) where: Base-Base interactions energy: -394.122 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.003 local terms energy: -147.212284 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -536.855229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.855229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.084793 (E_RNA) where: Base-Base interactions energy: -390.547 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.149 local terms energy: -146.389053 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -522.354675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.354675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.132283 (E_RNA) where: Base-Base interactions energy: -380.209 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.006 local terms energy: -142.917084 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -498.808069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.808069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.453126 (E_RNA) where: Base-Base interactions energy: -368.883 where: short stacking energy: -137.283 Base-Backbone interact. energy: -0.068 local terms energy: -131.073171 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -497.963075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.963075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.146251 (E_RNA) where: Base-Base interactions energy: -382.596 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.004 local terms energy: -115.546679 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -586.139687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.139687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.326013 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.414 local terms energy: -156.816430 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -580.510543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.510543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.063722 (E_RNA) where: Base-Base interactions energy: -411.444 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.002 local terms energy: -169.618022 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -576.974356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.974356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.982595 (E_RNA) where: Base-Base interactions energy: -421.273 where: short stacking energy: -169.997 Base-Backbone interact. energy: -0.015 local terms energy: -155.694769 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -556.030148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.030148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.354511 (E_RNA) where: Base-Base interactions energy: -401.447 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.159 local terms energy: -154.748352 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -548.414115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.414115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.294126 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.339 local terms energy: -146.874660 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -554.091607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.091607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.244428 (E_RNA) where: Base-Base interactions energy: -401.667 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.989 local terms energy: -152.588809 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -537.401208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.401208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.930052 (E_RNA) where: Base-Base interactions energy: -389.881 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.007 local terms energy: -148.166443 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -530.772893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.772893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.009110 (E_RNA) where: Base-Base interactions energy: -378.616 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.097 local terms energy: -152.296500 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -493.336216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.336216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.017125 (E_RNA) where: Base-Base interactions energy: -373.765 where: short stacking energy: -142.545 Base-Backbone interact. energy: -0.373 local terms energy: -119.878456 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -513.670757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.670757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.001717 (E_RNA) where: Base-Base interactions energy: -369.254 where: short stacking energy: -142.022 Base-Backbone interact. energy: -0.602 local terms energy: -144.437435 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.331 (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: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -565.761784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.761784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.888754 (E_RNA) where: Base-Base interactions energy: -409.017 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.903 local terms energy: -155.968310 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -579.383396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.383396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.653950 (E_RNA) where: Base-Base interactions energy: -411.632 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.789 local terms energy: -167.233455 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -579.766292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.766292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.882089 (E_RNA) where: Base-Base interactions energy: -414.381 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.025 local terms energy: -165.476203 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -563.318916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.591830 (E_RNA) where: Base-Base interactions energy: -413.771 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.295 local terms energy: -149.611235 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -545.787942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.787942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.139198 (E_RNA) where: Base-Base interactions energy: -395.236 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.785 local terms energy: -150.118521 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -544.747637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.747637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.024077 (E_RNA) where: Base-Base interactions energy: -391.666 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.716 local terms energy: -152.642262 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -547.192593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.192593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.451243 (E_RNA) where: Base-Base interactions energy: -398.556 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.157 local terms energy: -148.737791 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -502.646841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.646841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.005500 (E_RNA) where: Base-Base interactions energy: -387.384 where: short stacking energy: -149.000 Base-Backbone interact. energy: -0.196 local terms energy: -115.424637 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -525.656535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.656535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.886742 (E_RNA) where: Base-Base interactions energy: -389.284 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.022 local terms energy: -136.579855 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -517.751857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.751857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.228060 (E_RNA) where: Base-Base interactions energy: -379.769 where: short stacking energy: -145.308 Base-Backbone interact. energy: 1.338 local terms energy: -139.796513 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -591.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.150631 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.004 local terms energy: -161.600661 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -568.986377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.986377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193813 (E_RNA) where: Base-Base interactions energy: -405.173 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.001 local terms energy: -164.019561 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -565.762699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.762699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.113444 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.021 local terms energy: -148.394147 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -560.119331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.119331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.339177 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.001 local terms energy: -153.600605 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -553.807678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.807678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.293011 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.007 local terms energy: -155.906363 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -541.990536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.990536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.041962 (E_RNA) where: Base-Base interactions energy: -399.309 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.003 local terms energy: -142.729718 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -523.295621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.295621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.693772 (E_RNA) where: Base-Base interactions energy: -376.496 where: short stacking energy: -147.854 Base-Backbone interact. energy: -0.489 local terms energy: -148.340894 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -513.089450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.089450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.336448 (E_RNA) where: Base-Base interactions energy: -381.902 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.097 local terms energy: -131.336886 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -522.680636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.680636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.323288 (E_RNA) where: Base-Base interactions energy: -386.662 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.111 local terms energy: -136.550354 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -502.132223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.132223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.351793 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -141.746 Base-Backbone interact. energy: -0.545 local terms energy: -139.385671 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 1.220 (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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -583.073802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.073802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.299851 (E_RNA) where: Base-Base interactions energy: -412.793 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.699 local terms energy: -170.287145 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -588.786620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.786620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.241251 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -174.967 Base-Backbone interact. energy: -0.001 local terms energy: -161.227487 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -574.105875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.105875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166030 (E_RNA) where: Base-Base interactions energy: -407.689 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.000 local terms energy: -166.476695 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -546.765026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.765026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.014248 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.264 local terms energy: -147.286998 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -565.302406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.302406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.480196 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.001 local terms energy: -144.816777 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -543.287863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.287863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.588566 (E_RNA) where: Base-Base interactions energy: -402.753 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.369 local terms energy: -140.466029 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -549.633047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.633047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.784237 (E_RNA) where: Base-Base interactions energy: -397.441 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.239 local terms energy: -152.393276 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -516.574964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.574964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.877778 (E_RNA) where: Base-Base interactions energy: -379.785 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.079 local terms energy: -138.013655 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -502.983354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.983354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.006853 (E_RNA) where: Base-Base interactions energy: -362.445 where: short stacking energy: -149.332 Base-Backbone interact. energy: -0.015 local terms energy: -141.546696 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -515.386030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.386030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.713426 (E_RNA) where: Base-Base interactions energy: -378.086 where: short stacking energy: -142.311 Base-Backbone interact. energy: -0.051 local terms energy: -137.576639 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -579.507878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.507878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.662365 (E_RNA) where: Base-Base interactions energy: -419.900 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.011 local terms energy: -159.751022 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -577.768514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.768514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.163442 (E_RNA) where: Base-Base interactions energy: -407.360 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.043 local terms energy: -171.438887 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -567.996155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.996155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.686632 (E_RNA) where: Base-Base interactions energy: -419.923 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.002 local terms energy: -148.761898 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -552.509456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.509456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.745742 (E_RNA) where: Base-Base interactions energy: -399.512 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.012 local terms energy: -153.221331 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -559.531587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.531587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.844973 (E_RNA) where: Base-Base interactions energy: -399.450 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.239 local terms energy: -160.155271 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -535.983948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.983948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.091914 (E_RNA) where: Base-Base interactions energy: -398.723 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.012 local terms energy: -137.356745 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -536.422487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.422487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.764267 (E_RNA) where: Base-Base interactions energy: -388.320 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.124 local terms energy: -148.320439 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -532.425102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.425102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.580847 (E_RNA) where: Base-Base interactions energy: -391.561 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.086 local terms energy: -140.933497 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -503.726744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.726744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.551632 (E_RNA) where: Base-Base interactions energy: -368.970 where: short stacking energy: -145.584 Base-Backbone interact. energy: -0.603 local terms energy: -134.978567 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -501.633230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.633230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.224288 (E_RNA) where: Base-Base interactions energy: -375.875 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.001 local terms energy: -126.887591 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.591 (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: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -585.906685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.906685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.037239 (E_RNA) where: Base-Base interactions energy: -418.152 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.044 local terms energy: -167.840553 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -568.500882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.500882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.567902 (E_RNA) where: Base-Base interactions energy: -401.208 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.001 local terms energy: -167.359044 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -567.738314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.738314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.026606 (E_RNA) where: Base-Base interactions energy: -412.288 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.001 local terms energy: -157.668242 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -563.138033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.138033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381028 (E_RNA) where: Base-Base interactions energy: -409.945 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.009 local terms energy: -153.427397 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -554.806186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.806186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.050133 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.451 local terms energy: -144.273499 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -550.588099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.588099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.846406 (E_RNA) where: Base-Base interactions energy: -390.696 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.001 local terms energy: -160.149700 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -523.452383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.452383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.754852 (E_RNA) where: Base-Base interactions energy: -381.431 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.172 local terms energy: -142.152164 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -518.827659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.827659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.059579 (E_RNA) where: Base-Base interactions energy: -376.231 where: short stacking energy: -150.219 Base-Backbone interact. energy: -0.260 local terms energy: -142.569102 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -519.510924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.510924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.696780 (E_RNA) where: Base-Base interactions energy: -378.970 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.248 local terms energy: -140.478967 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -517.894448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.894448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.567810 (E_RNA) where: Base-Base interactions energy: -382.214 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.876 local terms energy: -136.614560 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -579.481285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.481285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.650202 (E_RNA) where: Base-Base interactions energy: -411.544 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.052 local terms energy: -168.054388 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -577.002223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.456672 (E_RNA) where: Base-Base interactions energy: -417.864 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.005 local terms energy: -159.587994 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -568.457449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.457449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.671999 (E_RNA) where: Base-Base interactions energy: -405.384 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.001 local terms energy: -163.286792 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -569.286011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.332948 (E_RNA) where: Base-Base interactions energy: -418.381 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.004 local terms energy: -151.498685 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -561.014330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.014330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.343439 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.001 local terms energy: -152.573488 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -536.644599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.644599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.960868 (E_RNA) where: Base-Base interactions energy: -386.119 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.290 local terms energy: -150.551352 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -529.071922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.071922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.636935 (E_RNA) where: Base-Base interactions energy: -389.013 where: short stacking energy: -152.105 Base-Backbone interact. energy: -0.003 local terms energy: -140.621184 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -520.164524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.164524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.477478 (E_RNA) where: Base-Base interactions energy: -388.180 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.007 local terms energy: -132.290137 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -520.114649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.114649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.746898 (E_RNA) where: Base-Base interactions energy: -376.606 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.896 local terms energy: -143.255454 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -512.054053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.054053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.700355 (E_RNA) where: Base-Base interactions energy: -385.983 where: short stacking energy: -147.231 Base-Backbone interact. energy: -0.007 local terms energy: -126.710539 where: bonds (distance) C4'-P energy: -9.939 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -587.590175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.590175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.649812 (E_RNA) where: Base-Base interactions energy: -419.120 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.133 local terms energy: -168.396649 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -570.858862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.858862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.075863 (E_RNA) where: Base-Base interactions energy: -410.895 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.002 local terms energy: -160.178629 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -569.966265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.966265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.212984 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.004 local terms energy: -159.202002 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -557.533868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.533868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.824729 (E_RNA) where: Base-Base interactions energy: -402.627 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.032 local terms energy: -155.165937 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -542.272453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.272453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.457892 (E_RNA) where: Base-Base interactions energy: -389.722 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.217 local terms energy: -152.518662 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -531.803671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.803671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.122988 (E_RNA) where: Base-Base interactions energy: -391.288 where: short stacking energy: -149.131 Base-Backbone interact. energy: -0.005 local terms energy: -140.829883 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -532.379074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.379074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.790848 (E_RNA) where: Base-Base interactions energy: -388.897 where: short stacking energy: -152.847 Base-Backbone interact. energy: -0.008 local terms energy: -144.561252 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -522.893916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.893916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.160727 (E_RNA) where: Base-Base interactions energy: -386.453 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.004 local terms energy: -136.782318 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -509.870823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.446288 (E_RNA) where: Base-Base interactions energy: -374.063 where: short stacking energy: -145.253 Base-Backbone interact. energy: -0.007 local terms energy: -136.376297 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -504.478167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.478167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.700426 (E_RNA) where: Base-Base interactions energy: -374.438 where: short stacking energy: -147.953 Base-Backbone interact. energy: -0.010 local terms energy: -130.987246 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -589.908299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.908299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.044371 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.123 local terms energy: -163.806307 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -575.803391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.803391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004478 (E_RNA) where: Base-Base interactions energy: -411.598 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.146 local terms energy: -164.260716 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -566.526199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.526199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.095808 (E_RNA) where: Base-Base interactions energy: -401.773 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.005 local terms energy: -165.318167 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -556.753554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.753554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.983751 (E_RNA) where: Base-Base interactions energy: -409.376 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.124 local terms energy: -147.483310 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -548.959326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.959326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.290648 (E_RNA) where: Base-Base interactions energy: -404.209 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.001 local terms energy: -145.080554 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -538.316878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.316878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.745511 (E_RNA) where: Base-Base interactions energy: -395.986 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.100 local terms energy: -142.659908 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -539.342145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.342145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.645302 (E_RNA) where: Base-Base interactions energy: -388.605 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.004 local terms energy: -151.151668 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -531.361297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.361297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.311200 (E_RNA) where: Base-Base interactions energy: -389.441 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.386 local terms energy: -142.484173 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -506.755300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.755300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.770389 (E_RNA) where: Base-Base interactions energy: -374.298 where: short stacking energy: -145.181 Base-Backbone interact. energy: -0.382 local terms energy: -134.247527 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -495.084329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.084329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.448597 (E_RNA) where: Base-Base interactions energy: -369.911 where: short stacking energy: -144.416 Base-Backbone interact. energy: -0.486 local terms energy: -125.050876 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -586.681665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.681665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053898 (E_RNA) where: Base-Base interactions energy: -425.082 where: short stacking energy: -173.780 Base-Backbone interact. energy: -0.000 local terms energy: -161.971943 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -585.689058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.689058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749142 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.005 local terms energy: -166.633279 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -579.155168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.155168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.279914 (E_RNA) where: Base-Base interactions energy: -418.689 where: short stacking energy: -163.789 Base-Backbone interact. energy: -0.005 local terms energy: -160.663314 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -560.561245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.201230 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.504 local terms energy: -155.801838 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -532.348705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.348705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.944002 (E_RNA) where: Base-Base interactions energy: -385.637 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.489 local terms energy: -148.018680 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -538.903186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.903186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.056370 (E_RNA) where: Base-Base interactions energy: -395.685 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.123 local terms energy: -143.248586 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -535.380401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.380401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.572425 (E_RNA) where: Base-Base interactions energy: -394.185 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.192 local terms energy: -141.194939 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -525.199350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.199350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.372737 (E_RNA) where: Base-Base interactions energy: -376.252 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.992 local terms energy: -148.389926 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -512.734499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.734499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.089905 (E_RNA) where: Base-Base interactions energy: -386.999 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.437 local terms energy: -125.653637 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -502.659494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.659494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.143550 (E_RNA) where: Base-Base interactions energy: -371.006 where: short stacking energy: -145.193 Base-Backbone interact. energy: -0.505 local terms energy: -131.632448 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -582.710016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.710016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.856047 (E_RNA) where: Base-Base interactions energy: -421.361 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.006 local terms energy: -161.489377 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -580.304390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.304390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.562364 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.323 local terms energy: -164.919793 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -573.529451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.529451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.785991 (E_RNA) where: Base-Base interactions energy: -411.605 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.001 local terms energy: -162.179965 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -550.303866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.303866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.705216 (E_RNA) where: Base-Base interactions energy: -403.263 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.013 local terms energy: -147.429248 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -555.284752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.284752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649308 (E_RNA) where: Base-Base interactions energy: -409.128 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.001 local terms energy: -146.520366 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -537.650831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.650831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.820175 (E_RNA) where: Base-Base interactions energy: -393.370 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.092 local terms energy: -145.109212 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -536.433807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.433807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.530168 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.037 local terms energy: -154.099311 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -521.853298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.853298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.043593 (E_RNA) where: Base-Base interactions energy: -376.043 where: short stacking energy: -148.298 Base-Backbone interact. energy: 0.654 local terms energy: -146.654240 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -515.339026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.339026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.721332 (E_RNA) where: Base-Base interactions energy: -372.206 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.019 local terms energy: -143.496092 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -516.971804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.971804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.842960 (E_RNA) where: Base-Base interactions energy: -390.642 where: short stacking energy: -151.435 Base-Backbone interact. energy: -0.021 local terms energy: -127.573114 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -587.432047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.432047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.600857 (E_RNA) where: Base-Base interactions energy: -420.224 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.000 local terms energy: -167.680774 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -574.937814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.937814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.126302 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.596 local terms energy: -159.258315 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -571.958766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.958766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.213972 (E_RNA) where: Base-Base interactions energy: -410.890 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.350 local terms energy: -160.973728 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -563.816510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.816510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.971769 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.227 local terms energy: -159.073800 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -547.864670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.864670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.013043 (E_RNA) where: Base-Base interactions energy: -394.297 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.291 local terms energy: -153.425921 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -539.006744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.006744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.216119 (E_RNA) where: Base-Base interactions energy: -394.872 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.070 local terms energy: -144.275050 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -548.861214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.861214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.235525 (E_RNA) where: Base-Base interactions energy: -401.054 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.361 local terms energy: -148.243637 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -519.294352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.294352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.031307 (E_RNA) where: Base-Base interactions energy: -384.590 where: short stacking energy: -147.718 Base-Backbone interact. energy: -0.380 local terms energy: -135.061405 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -514.499494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.499494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.852528 (E_RNA) where: Base-Base interactions energy: -377.759 where: short stacking energy: -147.579 Base-Backbone interact. energy: -0.049 local terms energy: -137.525518 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -519.157184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.157184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.760656 (E_RNA) where: Base-Base interactions energy: -388.679 where: short stacking energy: -153.719 Base-Backbone interact. energy: -0.125 local terms energy: -131.468471 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -579.161566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.161566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.357751 (E_RNA) where: Base-Base interactions energy: -418.034 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.078 local terms energy: -161.244930 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -573.216087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.216087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.339703 (E_RNA) where: Base-Base interactions energy: -417.158 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.240 local terms energy: -155.942336 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -584.077060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.077060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.234419 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.002 local terms energy: -162.749455 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -560.402945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.402945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.825336 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.001 local terms energy: -148.616808 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.422 (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: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -544.006833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.006833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.301224 (E_RNA) where: Base-Base interactions energy: -390.678 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.045 local terms energy: -153.725637 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -547.024944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.024944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.551722 (E_RNA) where: Base-Base interactions energy: -391.477 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.000 local terms energy: -156.074753 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -530.843621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.843621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.814326 (E_RNA) where: Base-Base interactions energy: -390.881 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.001 local terms energy: -140.932617 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -514.206058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.206058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.466444 (E_RNA) where: Base-Base interactions energy: -376.398 where: short stacking energy: -148.551 Base-Backbone interact. energy: -0.101 local terms energy: -137.967378 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -505.362520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.362520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.860515 (E_RNA) where: Base-Base interactions energy: -365.444 where: short stacking energy: -143.464 Base-Backbone interact. energy: -0.051 local terms energy: -141.358352 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -512.012956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.012956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.015973 (E_RNA) where: Base-Base interactions energy: -374.194 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.344 local terms energy: -138.717778 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -590.114612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.114612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.177550 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.626 local terms energy: -172.187825 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -570.373906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.373906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.629973 (E_RNA) where: Base-Base interactions energy: -414.805 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.012 local terms energy: -155.812363 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -564.027043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.027043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.902995 (E_RNA) where: Base-Base interactions energy: -409.855 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.327 local terms energy: -154.721493 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -568.929201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.929201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.214519 (E_RNA) where: Base-Base interactions energy: -419.005 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.215 local terms energy: -152.319066 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -552.459077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.459077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.018513 (E_RNA) where: Base-Base interactions energy: -403.655 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.377 local terms energy: -148.986097 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -544.294728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.294728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.814303 (E_RNA) where: Base-Base interactions energy: -392.575 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.012 local terms energy: -152.227817 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -537.645008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.645008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.022225 (E_RNA) where: Base-Base interactions energy: -389.755 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.294 local terms energy: -147.973867 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -521.374544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.374544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.080179 (E_RNA) where: Base-Base interactions energy: -373.131 where: short stacking energy: -147.954 Base-Backbone interact. energy: -0.148 local terms energy: -148.800916 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -529.842777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.842777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.330957 (E_RNA) where: Base-Base interactions energy: -383.833 where: short stacking energy: -149.239 Base-Backbone interact. energy: -0.001 local terms energy: -146.496871 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -526.540511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.540511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.089534 (E_RNA) where: Base-Base interactions energy: -373.418 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.002 local terms energy: -153.684119 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -574.609880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.609880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.657960 (E_RNA) where: Base-Base interactions energy: -421.305 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.003 local terms energy: -153.350388 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -574.714593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.714593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.902669 (E_RNA) where: Base-Base interactions energy: -412.945 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.001 local terms energy: -161.957008 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -560.129887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.129887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.256332 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.001 local terms energy: -147.699349 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -560.244282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.244282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.570838 (E_RNA) where: Base-Base interactions energy: -408.705 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.005 local terms energy: -151.860876 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -539.264872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.264872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.624682 (E_RNA) where: Base-Base interactions energy: -381.178 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.002 local terms energy: -158.444576 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -536.207775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.207775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.440869 (E_RNA) where: Base-Base interactions energy: -391.435 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.269 local terms energy: -144.736761 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -538.155697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.155697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.845108 (E_RNA) where: Base-Base interactions energy: -394.184 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.132 local terms energy: -144.528973 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -533.138180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.138180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.436234 (E_RNA) where: Base-Base interactions energy: -383.745 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.003 local terms energy: -149.688001 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -536.185544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.185544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.486054 (E_RNA) where: Base-Base interactions energy: -396.595 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.310 local terms energy: -139.580738 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -503.963605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.963605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.210805 (E_RNA) where: Base-Base interactions energy: -367.485 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.157 local terms energy: -136.569111 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -579.898157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.898157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.192736 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.000 local terms energy: -159.555009 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -571.781110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.991101 (E_RNA) where: Base-Base interactions energy: -419.137 where: short stacking energy: -174.182 Base-Backbone interact. energy: -0.001 local terms energy: -152.853947 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -579.830351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.830351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.925056 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.042 local terms energy: -162.742792 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -558.413148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.413148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.833878 (E_RNA) where: Base-Base interactions energy: -399.988 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.004 local terms energy: -158.841650 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -544.133602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.133602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.505531 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.005 local terms energy: -148.825291 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -528.903323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.903323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.133940 (E_RNA) where: Base-Base interactions energy: -388.206 where: short stacking energy: -151.140 Base-Backbone interact. energy: -0.027 local terms energy: -140.900817 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -541.196863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.196863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.903796 (E_RNA) where: Base-Base interactions energy: -395.327 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.003 local terms energy: -146.574325 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -527.319125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.319125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.872139 (E_RNA) where: Base-Base interactions energy: -390.780 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.006 local terms energy: -137.216301 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -517.628716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.628716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.141804 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -148.478 Base-Backbone interact. energy: -0.428 local terms energy: -133.456390 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -486.037703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.037703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.333848 (E_RNA) where: Base-Base interactions energy: -355.288 where: short stacking energy: -133.692 Base-Backbone interact. energy: -0.514 local terms energy: -131.395088 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -588.120151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.120151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.143467 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.212 local terms energy: -166.757345 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -575.306866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.512687 (E_RNA) where: Base-Base interactions energy: -413.503 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.574 local terms energy: -161.435258 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -574.466730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.466730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.797718 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.212 local terms energy: -151.559865 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -560.596446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.596446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.956990 (E_RNA) where: Base-Base interactions energy: -405.548 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.177 local terms energy: -155.232377 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -533.953385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.953385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.589897 (E_RNA) where: Base-Base interactions energy: -386.509 where: short stacking energy: -150.344 Base-Backbone interact. energy: -0.031 local terms energy: -148.049603 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -533.825601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.825601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.902619 (E_RNA) where: Base-Base interactions energy: -403.081 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.332 local terms energy: -130.488954 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -534.356001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.356001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.448622 (E_RNA) where: Base-Base interactions energy: -385.807 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.214 local terms energy: -149.427543 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -524.214272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.214272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.835760 (E_RNA) where: Base-Base interactions energy: -387.371 where: short stacking energy: -150.168 Base-Backbone interact. energy: 1.117 local terms energy: -138.581121 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -488.532038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.532038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.142048 (E_RNA) where: Base-Base interactions energy: -360.255 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.063 local terms energy: -128.824111 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -525.550749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.550749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.979932 (E_RNA) where: Base-Base interactions energy: -382.321 where: short stacking energy: -146.930 Base-Backbone interact. energy: 3.489 local terms energy: -147.147955 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -577.971577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.971577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.199046 (E_RNA) where: Base-Base interactions energy: -415.886 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.001 local terms energy: -163.228798 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -575.912177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.912177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.044829 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.002 local terms energy: -163.363921 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -565.230577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.230577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.745822 (E_RNA) where: Base-Base interactions energy: -408.301 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.005 local terms energy: -157.439981 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -554.001678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.001678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.281347 (E_RNA) where: Base-Base interactions energy: -409.965 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.934 local terms energy: -143.381787 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -553.161579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.161579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.410481 (E_RNA) where: Base-Base interactions energy: -387.970 where: short stacking energy: -153.277 Base-Backbone interact. energy: -0.014 local terms energy: -165.481060 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -526.418368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.418368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.723834 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.016 local terms energy: -135.110068 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -533.624504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.624504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.925297 (E_RNA) where: Base-Base interactions energy: -397.794 where: short stacking energy: -154.588 Base-Backbone interact. energy: 0.121 local terms energy: -136.252593 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -545.566081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.566081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.841375 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.001 local terms energy: -137.888667 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -505.745170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.745170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.437131 (E_RNA) where: Base-Base interactions energy: -381.150 where: short stacking energy: -147.485 Base-Backbone interact. energy: -0.059 local terms energy: -125.227497 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -5.907 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -526.493080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.493080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.950172 (E_RNA) where: Base-Base interactions energy: -387.355 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.824 local terms energy: -138.770694 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -585.230786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.230786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.393939 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.008 local terms energy: -168.934712 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -571.521015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.521015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.587194 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.043 local terms energy: -151.295774 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -578.982599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.982599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.197379 (E_RNA) where: Base-Base interactions energy: -409.715 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.857 local terms energy: -168.626028 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -550.465097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.465097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.889954 (E_RNA) where: Base-Base interactions energy: -412.554 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.236 local terms energy: -138.099545 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -535.256035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.256035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.521520 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.015 local terms energy: -141.092755 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -554.250873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.250873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.299005 (E_RNA) where: Base-Base interactions energy: -407.673 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.020 local terms energy: -146.605811 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -533.558893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.558893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.418007 (E_RNA) where: Base-Base interactions energy: -385.271 where: short stacking energy: -149.138 Base-Backbone interact. energy: 0.576 local terms energy: -149.802903 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -498.130491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.130491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.114735 (E_RNA) where: Base-Base interactions energy: -357.880 where: short stacking energy: -139.431 Base-Backbone interact. energy: -0.445 local terms energy: -140.824721 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -513.274546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.274546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.476877 (E_RNA) where: Base-Base interactions energy: -378.986 where: short stacking energy: -140.028 Base-Backbone interact. energy: -0.074 local terms energy: -134.416824 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -487.808831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.808831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.437194 (E_RNA) where: Base-Base interactions energy: -366.089 where: short stacking energy: -141.721 Base-Backbone interact. energy: -0.004 local terms energy: -122.344090 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -580.452269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.452269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.547156 (E_RNA) where: Base-Base interactions energy: -417.183 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.159 local terms energy: -163.205707 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -575.656320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.656320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.853288 (E_RNA) where: Base-Base interactions energy: -413.950 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.002 local terms energy: -162.524804 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -579.100270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.100270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.308355 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.297 local terms energy: -162.876192 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -550.628842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.628842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.743933 (E_RNA) where: Base-Base interactions energy: -399.511 where: short stacking energy: -149.559 Base-Backbone interact. energy: -0.170 local terms energy: -151.062912 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -549.423067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.423067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.665570 (E_RNA) where: Base-Base interactions energy: -389.099 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.737 local terms energy: -159.829827 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -548.288202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.288202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.591273 (E_RNA) where: Base-Base interactions energy: -401.889 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.001 local terms energy: -146.701987 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -536.485203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.485203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.544160 (E_RNA) where: Base-Base interactions energy: -394.272 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.012 local terms energy: -143.260423 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -516.590098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.590098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.760617 (E_RNA) where: Base-Base interactions energy: -373.875 where: short stacking energy: -137.700 Base-Backbone interact. energy: -0.001 local terms energy: -142.884167 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -523.276063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.276063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.645103 (E_RNA) where: Base-Base interactions energy: -376.992 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.006 local terms energy: -146.805905 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.369 (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: 129 Temperature: 1.350000 Total energy: -504.369287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.369287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.712189 (E_RNA) where: Base-Base interactions energy: -357.039 where: short stacking energy: -127.607 Base-Backbone interact. energy: -0.016 local terms energy: -147.657281 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -583.724566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.724566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.881835 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -176.633 Base-Backbone interact. energy: -0.284 local terms energy: -162.825178 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -571.443275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.443275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.650370 (E_RNA) where: Base-Base interactions energy: -411.974 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.006 local terms energy: -159.670596 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -547.367052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.367052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.448662 (E_RNA) where: Base-Base interactions energy: -397.683 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.064 local terms energy: -149.701011 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -559.344340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.344340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.515072 (E_RNA) where: Base-Base interactions energy: -402.823 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.578 local terms energy: -156.114507 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -547.445171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.445171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.738255 (E_RNA) where: Base-Base interactions energy: -389.372 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.282 local terms energy: -158.083338 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -534.146174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.146174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.580959 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.001 local terms energy: -142.530869 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -550.397954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.397954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.543161 (E_RNA) where: Base-Base interactions energy: -401.429 where: short stacking energy: -153.334 Base-Backbone interact. energy: -0.043 local terms energy: -151.226593 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -527.348450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.348450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.520147 (E_RNA) where: Base-Base interactions energy: -378.039 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.107 local terms energy: -149.374869 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -500.995792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.995792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.484612 (E_RNA) where: Base-Base interactions energy: -376.425 where: short stacking energy: -142.540 Base-Backbone interact. energy: 0.147 local terms energy: -125.471505 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -500.716412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.716412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.273445 (E_RNA) where: Base-Base interactions energy: -378.317 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.043 local terms energy: -122.913201 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -581.213628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.213628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.368296 (E_RNA) where: Base-Base interactions energy: -416.070 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.000 local terms energy: -165.297617 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -567.536814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.536814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.919711 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.052 local terms energy: -155.512422 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.383 (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: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -560.503160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.503160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.095652 (E_RNA) where: Base-Base interactions energy: -405.901 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.122 local terms energy: -155.072055 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -550.331923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.331923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.529740 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.002 local terms energy: -148.064207 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -552.662727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.662727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.897386 (E_RNA) where: Base-Base interactions energy: -398.947 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.007 local terms energy: -153.943736 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -559.656773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.656773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.975167 (E_RNA) where: Base-Base interactions energy: -406.685 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.616 local terms energy: -152.673942 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -530.416276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.416276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.766026 (E_RNA) where: Base-Base interactions energy: -386.729 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.128 local terms energy: -143.909367 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -522.439463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.439463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.107982 (E_RNA) where: Base-Base interactions energy: -379.722 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.608 local terms energy: -142.778355 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -513.936124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.936124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.174137 (E_RNA) where: Base-Base interactions energy: -383.473 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.003 local terms energy: -130.698350 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -516.740916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.740916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.526963 (E_RNA) where: Base-Base interactions energy: -372.644 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.103 local terms energy: -144.780174 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -588.731681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.731681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785485 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.007 local terms energy: -169.884333 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -568.724195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.724195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.953606 (E_RNA) where: Base-Base interactions energy: -407.057 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.003 local terms energy: -161.893138 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -553.623649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.623649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.064321 (E_RNA) where: Base-Base interactions energy: -395.874 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.027 local terms energy: -158.163413 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -569.495005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.495005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.808504 (E_RNA) where: Base-Base interactions energy: -406.046 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.000 local terms energy: -163.762502 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -558.948955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.948955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.040058 (E_RNA) where: Base-Base interactions energy: -405.103 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.007 local terms energy: -153.929702 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -551.384035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.384035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.644893 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.061 local terms energy: -146.712144 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.261 (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: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -531.682388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.682388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.441632 (E_RNA) where: Base-Base interactions energy: -389.196 where: short stacking energy: -149.482 Base-Backbone interact. energy: -0.000 local terms energy: -143.245344 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -524.236303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.236303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.565557 (E_RNA) where: Base-Base interactions energy: -388.593 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.043 local terms energy: -135.929140 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -531.736201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.736201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.968809 (E_RNA) where: Base-Base interactions energy: -381.241 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.077 local terms energy: -150.650166 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -509.040898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.040898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.419955 (E_RNA) where: Base-Base interactions energy: -376.282 where: short stacking energy: -144.817 Base-Backbone interact. energy: -0.734 local terms energy: -138.433556 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -593.220710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.220710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.421385 (E_RNA) where: Base-Base interactions energy: -425.099 where: short stacking energy: -177.184 Base-Backbone interact. energy: -0.000 local terms energy: -168.322066 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -579.449601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.449601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697613 (E_RNA) where: Base-Base interactions energy: -413.658 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.003 local terms energy: -166.037250 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -568.236368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.236368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.321573 (E_RNA) where: Base-Base interactions energy: -416.373 where: short stacking energy: -165.731 Base-Backbone interact. energy: 0.048 local terms energy: -151.996492 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -550.915928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.915928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.136259 (E_RNA) where: Base-Base interactions energy: -398.837 where: short stacking energy: -155.624 Base-Backbone interact. energy: 0.073 local terms energy: -152.372730 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -546.515119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.515119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.802210 (E_RNA) where: Base-Base interactions energy: -402.981 where: short stacking energy: -156.106 Base-Backbone interact. energy: 0.647 local terms energy: -144.467750 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -525.380347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.380347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.655008 (E_RNA) where: Base-Base interactions energy: -389.298 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.046 local terms energy: -136.311086 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -534.388861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.388861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.982347 (E_RNA) where: Base-Base interactions energy: -382.873 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.533 local terms energy: -151.576967 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -532.460185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.460185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.744206 (E_RNA) where: Base-Base interactions energy: -383.734 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.303 local terms energy: -148.707157 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -535.625715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.625715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.923621 (E_RNA) where: Base-Base interactions energy: -387.555 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.022 local terms energy: -148.346439 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -513.732707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.732707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.244624 (E_RNA) where: Base-Base interactions energy: -376.852 where: short stacking energy: -144.665 Base-Backbone interact. energy: -0.016 local terms energy: -137.473909 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -596.039774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.039774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.171778 (E_RNA) where: Base-Base interactions energy: -425.573 where: short stacking energy: -175.653 Base-Backbone interact. energy: -0.058 local terms energy: -170.540028 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -575.790673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.790673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.932085 (E_RNA) where: Base-Base interactions energy: -417.742 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.029 local terms energy: -158.161643 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -556.955900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.955900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.275175 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.031 local terms energy: -148.934589 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -561.205009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.205009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.689373 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.239 local terms energy: -147.655425 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -554.451088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.451088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.544623 (E_RNA) where: Base-Base interactions energy: -410.766 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.147 local terms energy: -143.631347 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -539.275717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.275717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.476512 (E_RNA) where: Base-Base interactions energy: -394.606 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.038 local terms energy: -144.832013 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -537.252010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.252010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.281368 (E_RNA) where: Base-Base interactions energy: -387.105 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.004 local terms energy: -150.171902 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -524.593852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.593852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.902709 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.001 local terms energy: -135.399802 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -528.522533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.522533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.825513 (E_RNA) where: Base-Base interactions energy: -384.342 where: short stacking energy: -141.766 Base-Backbone interact. energy: -0.655 local terms energy: -145.570855 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -519.799869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.799869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.158129 (E_RNA) where: Base-Base interactions energy: -384.489 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.042 local terms energy: -136.964368 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -581.610071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.610071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.706516 (E_RNA) where: Base-Base interactions energy: -427.437 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.000 local terms energy: -154.269493 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -580.405617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.405617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.715587 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.290 local terms energy: -159.984006 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -570.978929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.978929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.315230 (E_RNA) where: Base-Base interactions energy: -413.671 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.001 local terms energy: -157.642898 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -553.498417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.498417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.761107 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.146 local terms energy: -146.036222 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -558.007624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.007624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.123038 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.319 local terms energy: -150.473036 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -560.996685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.996685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.299161 (E_RNA) where: Base-Base interactions energy: -403.584 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.124 local terms energy: -157.591013 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -525.640192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.640192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.717149 (E_RNA) where: Base-Base interactions energy: -388.060 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.195 local terms energy: -137.461936 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -530.481830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.481830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.111118 (E_RNA) where: Base-Base interactions energy: -390.462 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.002 local terms energy: -140.646986 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -530.988783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.988783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.383425 (E_RNA) where: Base-Base interactions energy: -390.437 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.744 local terms energy: -140.203024 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -500.918579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.918579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.426334 (E_RNA) where: Base-Base interactions energy: -372.425 where: short stacking energy: -139.099 Base-Backbone interact. energy: -0.083 local terms energy: -128.917642 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -582.529589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.661304 (E_RNA) where: Base-Base interactions energy: -429.410 where: short stacking energy: -173.569 Base-Backbone interact. energy: -0.000 local terms energy: -153.250953 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -575.222469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.222469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.386938 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.159 local terms energy: -168.100655 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -563.278734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.278734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.678572 (E_RNA) where: Base-Base interactions energy: -410.324 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.002 local terms energy: -154.929866 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -561.301109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.301109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.628424 (E_RNA) where: Base-Base interactions energy: -401.237 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.001 local terms energy: -160.391086 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -556.803279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.803279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.933414 (E_RNA) where: Base-Base interactions energy: -402.275 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.000 local terms energy: -154.658518 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -556.764955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.764955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.898074 (E_RNA) where: Base-Base interactions energy: -410.592 where: short stacking energy: -164.344 Base-Backbone interact. energy: 0.114 local terms energy: -146.419858 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -535.772670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.772670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.156916 (E_RNA) where: Base-Base interactions energy: -390.195 where: short stacking energy: -150.194 Base-Backbone interact. energy: -0.006 local terms energy: -145.955830 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -520.355860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.355860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.720002 (E_RNA) where: Base-Base interactions energy: -388.434 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.923 local terms energy: -131.363141 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -516.954174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.954174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.537260 (E_RNA) where: Base-Base interactions energy: -379.417 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.002 local terms energy: -138.118459 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -506.808231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.808231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.444120 (E_RNA) where: Base-Base interactions energy: -370.511 where: short stacking energy: -143.035 Base-Backbone interact. energy: -0.136 local terms energy: -136.796369 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -580.719262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.719262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.979667 (E_RNA) where: Base-Base interactions energy: -419.895 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.006 local terms energy: -161.079470 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -574.184551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.184551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.584330 (E_RNA) where: Base-Base interactions energy: -411.079 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.002 local terms energy: -163.503477 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -570.451779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.451779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.621250 (E_RNA) where: Base-Base interactions energy: -420.091 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.278 local terms energy: -150.795164 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -561.247302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.247302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.764385 (E_RNA) where: Base-Base interactions energy: -405.069 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.367 local terms energy: -156.328898 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -554.755853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.755853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.988893 (E_RNA) where: Base-Base interactions energy: -400.698 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.011 local terms energy: -154.279739 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -547.837412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.837412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.216351 (E_RNA) where: Base-Base interactions energy: -403.556 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.614 local terms energy: -144.045690 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -548.053136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.053136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.437312 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.000 local terms energy: -139.243502 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -514.756059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.756059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.144606 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -150.654 Base-Backbone interact. energy: -0.011 local terms energy: -126.534934 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -513.662543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.662543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.585855 (E_RNA) where: Base-Base interactions energy: -381.558 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.589 local terms energy: -132.438440 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -528.587759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.587759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.858045 (E_RNA) where: Base-Base interactions energy: -388.975 where: short stacking energy: -155.731 Base-Backbone interact. energy: -1.064 local terms energy: -138.819344 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -584.793865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.793865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.858329 (E_RNA) where: Base-Base interactions energy: -421.431 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.004 local terms energy: -163.423390 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -570.950222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.950222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.025973 (E_RNA) where: Base-Base interactions energy: -407.254 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.589 local terms energy: -163.780386 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -564.685952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.685952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.064889 (E_RNA) where: Base-Base interactions energy: -404.742 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.156 local terms energy: -160.165978 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -552.795418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.795418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.585159 (E_RNA) where: Base-Base interactions energy: -405.546 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.042 local terms energy: -147.997112 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -554.212715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.212715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.418536 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.004 local terms energy: -150.893344 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -552.353536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.353536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.012015 (E_RNA) where: Base-Base interactions energy: -393.600 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.245 local terms energy: -159.167283 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -549.030787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.030787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.590992 (E_RNA) where: Base-Base interactions energy: -407.542 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.004 local terms energy: -142.045240 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -538.671351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.671351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.926438 (E_RNA) where: Base-Base interactions energy: -387.220 where: short stacking energy: -147.678 Base-Backbone interact. energy: -0.042 local terms energy: -151.664586 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -507.618620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.618620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.611862 (E_RNA) where: Base-Base interactions energy: -367.193 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.125 local terms energy: -141.293280 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -479.379734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.379734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.749384 (E_RNA) where: Base-Base interactions energy: -362.350 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.726 local terms energy: -116.673858 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -582.470214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.470214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.542014 (E_RNA) where: Base-Base interactions energy: -420.578 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.029 local terms energy: -161.934758 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -583.408474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.780318 (E_RNA) where: Base-Base interactions energy: -423.568 where: short stacking energy: -173.393 Base-Backbone interact. energy: -0.001 local terms energy: -160.211568 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -568.566209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.566209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.778795 (E_RNA) where: Base-Base interactions energy: -412.430 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.289 local terms energy: -156.730526 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -568.603754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.646436 (E_RNA) where: Base-Base interactions energy: -404.055 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.002 local terms energy: -165.725542 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -562.957297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.957297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.025017 (E_RNA) where: Base-Base interactions energy: -409.205 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.007 local terms energy: -154.118370 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 0.068 (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: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -546.115831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.115831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.193228 (E_RNA) where: Base-Base interactions energy: -396.505 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.786 local terms energy: -149.902227 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -562.843499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.843499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.057658 (E_RNA) where: Base-Base interactions energy: -409.040 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.202 local terms energy: -153.815526 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -523.133916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.133916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.588553 (E_RNA) where: Base-Base interactions energy: -392.096 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.244 local terms energy: -131.249082 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -511.090854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.090854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.208094 (E_RNA) where: Base-Base interactions energy: -380.059 where: short stacking energy: -139.523 Base-Backbone interact. energy: 0.433 local terms energy: -131.582806 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -517.251985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.251985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.632483 (E_RNA) where: Base-Base interactions energy: -384.864 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.003 local terms energy: -132.766305 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -585.984457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.984457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.521511 (E_RNA) where: Base-Base interactions energy: -420.935 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.125 local terms energy: -165.461710 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -582.275074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.275074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.410554 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.001 local terms energy: -156.534856 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -575.595613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.595613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.760337 (E_RNA) where: Base-Base interactions energy: -410.105 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.212 local terms energy: -165.442742 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -563.187074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.187074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.614673 (E_RNA) where: Base-Base interactions energy: -413.547 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.005 local terms energy: -150.579369 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -551.313595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.313595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.760676 (E_RNA) where: Base-Base interactions energy: -399.140 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.142 local terms energy: -152.479287 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -528.404980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.404980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.981719 (E_RNA) where: Base-Base interactions energy: -389.374 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.490 local terms energy: -139.118012 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -544.945373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.945373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.386014 (E_RNA) where: Base-Base interactions energy: -402.678 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.001 local terms energy: -142.706263 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -525.622999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.622999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.843595 (E_RNA) where: Base-Base interactions energy: -384.100 where: short stacking energy: -145.033 Base-Backbone interact. energy: 3.759 local terms energy: -145.502929 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -514.234841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.234841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.635826 (E_RNA) where: Base-Base interactions energy: -397.284 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.229 local terms energy: -117.122587 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -518.799539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.799539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.041553 (E_RNA) where: Base-Base interactions energy: -386.430 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.003 local terms energy: -132.609095 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -589.998752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.998752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181965 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.330 local terms energy: -166.384127 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -573.883564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.883564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.465671 (E_RNA) where: Base-Base interactions energy: -407.601 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.112 local terms energy: -166.752455 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -570.943950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.943950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186516 (E_RNA) where: Base-Base interactions energy: -412.688 where: short stacking energy: -155.677 Base-Backbone interact. energy: -0.018 local terms energy: -158.480691 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -569.252684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.252684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.399528 (E_RNA) where: Base-Base interactions energy: -413.926 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.018 local terms energy: -155.455392 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -550.910406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.910406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.094317 (E_RNA) where: Base-Base interactions energy: -400.843 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.429 local terms energy: -149.822480 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -548.252782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.252782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.758278 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.030 local terms energy: -149.500153 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -527.543778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.543778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.573156 (E_RNA) where: Base-Base interactions energy: -387.901 where: short stacking energy: -155.435 Base-Backbone interact. energy: -0.019 local terms energy: -140.652307 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -539.630389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.630389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.997079 (E_RNA) where: Base-Base interactions energy: -393.877 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.002 local terms energy: -146.663108 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -499.456651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.456651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.688995 (E_RNA) where: Base-Base interactions energy: -372.054 where: short stacking energy: -142.180 Base-Backbone interact. energy: 1.354 local terms energy: -128.989488 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -523.782506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.782506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.907854 (E_RNA) where: Base-Base interactions energy: -388.529 where: short stacking energy: -151.392 Base-Backbone interact. energy: -0.028 local terms energy: -135.351461 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -591.305920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.305920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.929916 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.157 local terms energy: -166.028569 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -577.419134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.419134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593165 (E_RNA) where: Base-Base interactions energy: -411.997 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.159 local terms energy: -165.436765 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -563.746134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.746134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.041554 (E_RNA) where: Base-Base interactions energy: -409.190 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.053 local terms energy: -154.798132 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -561.615086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.615086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.777392 (E_RNA) where: Base-Base interactions energy: -411.412 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.597 local terms energy: -149.768540 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -546.436880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.436880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.847484 (E_RNA) where: Base-Base interactions energy: -399.861 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.008 local terms energy: -146.978950 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -545.050236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.050236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.300933 (E_RNA) where: Base-Base interactions energy: -399.450 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.529 local terms energy: -145.322039 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -545.069804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.069804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.206906 (E_RNA) where: Base-Base interactions energy: -400.884 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.042 local terms energy: -144.280655 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -530.517082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.517082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.732231 (E_RNA) where: Base-Base interactions energy: -387.124 where: short stacking energy: -148.978 Base-Backbone interact. energy: -0.130 local terms energy: -143.478500 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -519.641352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.641352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.853053 (E_RNA) where: Base-Base interactions energy: -388.775 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.002 local terms energy: -131.076609 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -500.315779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.315779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.694121 (E_RNA) where: Base-Base interactions energy: -363.160 where: short stacking energy: -137.096 Base-Backbone interact. energy: -0.012 local terms energy: -137.858585 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -578.821809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.985469 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.011 local terms energy: -163.802019 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -574.306227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.306227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.858570 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.165 local terms energy: -162.829927 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -567.732183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.732183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.028325 (E_RNA) where: Base-Base interactions energy: -407.954 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.417 local terms energy: -160.638119 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -558.801585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.801585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.522087 (E_RNA) where: Base-Base interactions energy: -403.598 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.002 local terms energy: -156.655676 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -547.269623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.269623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.617939 (E_RNA) where: Base-Base interactions energy: -394.503 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.002 local terms energy: -153.113099 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -555.503642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.503642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.034655 (E_RNA) where: Base-Base interactions energy: -401.964 where: short stacking energy: -153.953 Base-Backbone interact. energy: -0.005 local terms energy: -154.432650 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -528.123905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.123905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.655766 (E_RNA) where: Base-Base interactions energy: -381.597 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.019 local terms energy: -147.040368 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -515.883336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.883336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.982351 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.469 local terms energy: -136.862294 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -532.194616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.194616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.376257 (E_RNA) where: Base-Base interactions energy: -388.169 where: short stacking energy: -145.234 Base-Backbone interact. energy: -0.038 local terms energy: -144.168831 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -509.195741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.195741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.704221 (E_RNA) where: Base-Base interactions energy: -371.923 where: short stacking energy: -143.941 Base-Backbone interact. energy: -0.002 local terms energy: -137.778721 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -586.503192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.503192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.558620 (E_RNA) where: Base-Base interactions energy: -416.157 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.000 local terms energy: -170.401654 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -577.056640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.056640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.340594 (E_RNA) where: Base-Base interactions energy: -418.657 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.004 local terms energy: -158.679766 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -575.045067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.045067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.273015 (E_RNA) where: Base-Base interactions energy: -405.741 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.246 local terms energy: -169.687348 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -558.008355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.008355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.462206 (E_RNA) where: Base-Base interactions energy: -395.777 where: short stacking energy: -153.866 Base-Backbone interact. energy: -0.003 local terms energy: -163.330346 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -554.509360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.509360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.226806 (E_RNA) where: Base-Base interactions energy: -394.777 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.042 local terms energy: -160.638742 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -556.293244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.293244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.649250 (E_RNA) where: Base-Base interactions energy: -409.184 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.037 local terms energy: -148.373908 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -540.672689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.672689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.943718 (E_RNA) where: Base-Base interactions energy: -392.074 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.045 local terms energy: -148.825484 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -527.466223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.466223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.680615 (E_RNA) where: Base-Base interactions energy: -384.197 where: short stacking energy: -148.114 Base-Backbone interact. energy: -0.177 local terms energy: -143.306886 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -528.661154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.661154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.151495 (E_RNA) where: Base-Base interactions energy: -387.115 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.007 local terms energy: -142.028651 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -501.372899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.372899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.276887 (E_RNA) where: Base-Base interactions energy: -366.646 where: short stacking energy: -143.926 Base-Backbone interact. energy: -0.003 local terms energy: -138.546592 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.919 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -580.674568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.674568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.798585 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.156 local terms energy: -160.829874 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -580.153263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.153263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.442925 (E_RNA) where: Base-Base interactions energy: -415.033 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.007 local terms energy: -165.611546 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -573.547779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.547779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705658 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.044 local terms energy: -151.139190 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -561.051107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.051107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.177237 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.511 local terms energy: -155.563638 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -551.432475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.432475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.633804 (E_RNA) where: Base-Base interactions energy: -390.951 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.864 local terms energy: -159.819308 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -547.766420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.766420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.421644 (E_RNA) where: Base-Base interactions energy: -395.290 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.319 local terms energy: -152.812856 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -539.365547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.365547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.643684 (E_RNA) where: Base-Base interactions energy: -391.144 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.004 local terms energy: -148.495236 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -551.346125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.346125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.981408 (E_RNA) where: Base-Base interactions energy: -397.852 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.005 local terms energy: -154.124606 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -520.558443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.558443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.180470 (E_RNA) where: Base-Base interactions energy: -382.222 where: short stacking energy: -149.422 Base-Backbone interact. energy: -0.293 local terms energy: -138.665373 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -501.464493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.464493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.132887 (E_RNA) where: Base-Base interactions energy: -364.224 where: short stacking energy: -147.181 Base-Backbone interact. energy: -0.122 local terms energy: -137.786891 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -585.566865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.566865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.869431 (E_RNA) where: Base-Base interactions energy: -421.001 where: short stacking energy: -172.643 Base-Backbone interact. energy: -0.023 local terms energy: -164.845347 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -575.606449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.606449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.664280 (E_RNA) where: Base-Base interactions energy: -418.840 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.001 local terms energy: -156.822997 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -579.046952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.046952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.186717 (E_RNA) where: Base-Base interactions energy: -418.491 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.000 local terms energy: -160.695685 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -557.480824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.480824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.848472 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.416 local terms energy: -157.942036 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -546.674458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.674458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.100375 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.112 local terms energy: -142.671190 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -546.913087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.913087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.133104 (E_RNA) where: Base-Base interactions energy: -392.564 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.127 local terms energy: -154.611002 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -541.498634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.498634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.819616 (E_RNA) where: Base-Base interactions energy: -402.466 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.143 local terms energy: -139.210533 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -533.896493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.896493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.111698 (E_RNA) where: Base-Base interactions energy: -384.702 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.326 local terms energy: -149.083301 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -512.093986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.093986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.304517 (E_RNA) where: Base-Base interactions energy: -370.836 where: short stacking energy: -137.830 Base-Backbone interact. energy: -0.252 local terms energy: -141.216297 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -501.618852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.618852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.974818 (E_RNA) where: Base-Base interactions energy: -366.065 where: short stacking energy: -142.043 Base-Backbone interact. energy: 0.238 local terms energy: -137.146950 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -582.755900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.755900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836915 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.302 local terms energy: -166.087273 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -575.662831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.662831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.789834 (E_RNA) where: Base-Base interactions energy: -415.638 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.000 local terms energy: -160.151432 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -566.016118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.016118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397285 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.597 local terms energy: -156.249989 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -558.071870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.071870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.201857 (E_RNA) where: Base-Base interactions energy: -408.212 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.001 local terms energy: -149.989148 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -557.586604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.586604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.860021 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.735 local terms energy: -151.229382 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -549.737520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.737520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.087962 (E_RNA) where: Base-Base interactions energy: -404.771 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.130 local terms energy: -145.445525 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -533.706495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.706495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.051998 (E_RNA) where: Base-Base interactions energy: -397.364 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.492 local terms energy: -136.196370 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -526.484807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.484807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.798964 (E_RNA) where: Base-Base interactions energy: -389.187 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.171 local terms energy: -137.441016 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -521.669804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.669804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.467981 (E_RNA) where: Base-Base interactions energy: -381.431 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.028 local terms energy: -141.406418 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -513.485501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.485501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.925943 (E_RNA) where: Base-Base interactions energy: -372.508 where: short stacking energy: -140.378 Base-Backbone interact. energy: -0.003 local terms energy: -141.414273 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -580.343022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.343022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.707700 (E_RNA) where: Base-Base interactions energy: -418.312 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.074 local terms energy: -162.321619 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -586.744215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.744215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.901719 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.001 local terms energy: -157.405148 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -559.472189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.472189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.809481 (E_RNA) where: Base-Base interactions energy: -409.767 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.004 local terms energy: -150.038235 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -555.710328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.710328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.824955 (E_RNA) where: Base-Base interactions energy: -405.560 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.002 local terms energy: -150.263711 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -559.972876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.972876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.519402 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.017 local terms energy: -154.167988 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -542.344401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.344401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.206411 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.251 local terms energy: -150.868375 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -537.054434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.054434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.493033 (E_RNA) where: Base-Base interactions energy: -384.050 where: short stacking energy: -145.229 Base-Backbone interact. energy: -0.000 local terms energy: -153.442850 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -543.638270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.638270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.097256 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.089 local terms energy: -156.664205 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -520.342426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.342426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.905140 (E_RNA) where: Base-Base interactions energy: -370.437 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.002 local terms energy: -150.466462 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -521.242924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.242924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.632691 (E_RNA) where: Base-Base interactions energy: -383.978 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.385 local terms energy: -137.269978 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -587.066519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.066519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.426153 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -176.852 Base-Backbone interact. energy: -0.168 local terms energy: -163.360463 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -567.490935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.864162 (E_RNA) where: Base-Base interactions energy: -409.318 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.003 local terms energy: -158.543050 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -570.285705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.285705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.427635 (E_RNA) where: Base-Base interactions energy: -413.248 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.092 local terms energy: -157.086841 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -558.633599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.633599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.826667 (E_RNA) where: Base-Base interactions energy: -404.451 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.001 local terms energy: -154.374799 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -555.991133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.991133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.673995 (E_RNA) where: Base-Base interactions energy: -403.247 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.646 local terms energy: -152.781456 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -546.324303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.324303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.702947 (E_RNA) where: Base-Base interactions energy: -385.818 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.634 local terms energy: -160.251104 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -548.252376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.252376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.342190 (E_RNA) where: Base-Base interactions energy: -392.653 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.335 local terms energy: -155.353964 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -519.926838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.926838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.172984 (E_RNA) where: Base-Base interactions energy: -385.737 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.001 local terms energy: -134.434911 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -520.281207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.281207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.466520 (E_RNA) where: Base-Base interactions energy: -384.895 where: short stacking energy: -153.016 Base-Backbone interact. energy: -0.025 local terms energy: -135.546487 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -512.428643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.428643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.252174 (E_RNA) where: Base-Base interactions energy: -391.661 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.100 local terms energy: -122.177280 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -582.686002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.686002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.785569 (E_RNA) where: Base-Base interactions energy: -416.214 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.004 local terms energy: -166.567125 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -575.918937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.035990 (E_RNA) where: Base-Base interactions energy: -416.875 where: short stacking energy: -174.508 Base-Backbone interact. energy: -0.002 local terms energy: -159.615121 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -562.363634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.363634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.416263 (E_RNA) where: Base-Base interactions energy: -412.595 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.003 local terms energy: -149.818850 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -559.544082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.544082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861813 (E_RNA) where: Base-Base interactions energy: -408.776 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.591 local terms energy: -150.494900 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -553.025231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.025231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.302081 (E_RNA) where: Base-Base interactions energy: -402.444 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.001 local terms energy: -150.857121 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -549.201745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.201745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.621753 (E_RNA) where: Base-Base interactions energy: -398.891 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.001 local terms energy: -150.730453 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -537.454108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.454108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.172648 (E_RNA) where: Base-Base interactions energy: -395.333 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.000 local terms energy: -143.529783 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -549.017554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.017554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.717026 (E_RNA) where: Base-Base interactions energy: -397.863 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.012 local terms energy: -152.557724 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -523.775642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.775642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.184636 (E_RNA) where: Base-Base interactions energy: -379.619 where: short stacking energy: -152.221 Base-Backbone interact. energy: 0.079 local terms energy: -144.644702 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -523.807921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.807921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.198101 (E_RNA) where: Base-Base interactions energy: -394.870 where: short stacking energy: -150.771 Base-Backbone interact. energy: 0.336 local terms energy: -129.663845 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -582.404757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.404757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.832294 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.002 local terms energy: -163.682639 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -569.169259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.169259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.296182 (E_RNA) where: Base-Base interactions energy: -418.518 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.005 local terms energy: -150.772985 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -574.974683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.289914 (E_RNA) where: Base-Base interactions energy: -416.581 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.001 local terms energy: -158.707710 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -563.722366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.722366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.829577 (E_RNA) where: Base-Base interactions energy: -407.591 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.003 local terms energy: -156.234808 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -552.291521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.291521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.498750 (E_RNA) where: Base-Base interactions energy: -399.392 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.122 local terms energy: -152.984676 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -545.212102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.212102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.887565 (E_RNA) where: Base-Base interactions energy: -394.555 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.068 local terms energy: -151.860707 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -540.668220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.668220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.119936 (E_RNA) where: Base-Base interactions energy: -392.810 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.283 local terms energy: -148.026790 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -512.785464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.785464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.379699 (E_RNA) where: Base-Base interactions energy: -377.271 where: short stacking energy: -144.190 Base-Backbone interact. energy: -0.569 local terms energy: -135.539410 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -535.133988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.133988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.955478 (E_RNA) where: Base-Base interactions energy: -391.354 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.013 local terms energy: -144.588485 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -515.621196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.621196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.153764 (E_RNA) where: Base-Base interactions energy: -380.996 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.009 local terms energy: -135.438517 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -585.607161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.607161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.781254 (E_RNA) where: Base-Base interactions energy: -419.932 where: short stacking energy: -174.115 Base-Backbone interact. energy: -0.008 local terms energy: -165.840514 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -570.281127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.281127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.813310 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.001 local terms energy: -163.518847 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -567.819958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.819958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.937231 (E_RNA) where: Base-Base interactions energy: -414.180 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.518 local terms energy: -153.239148 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -560.986551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.986551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.419595 (E_RNA) where: Base-Base interactions energy: -404.209 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.865 local terms energy: -156.345466 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -555.227535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.227535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.966495 (E_RNA) where: Base-Base interactions energy: -403.584 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.280 local terms energy: -152.102004 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -542.461712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.461712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.776872 (E_RNA) where: Base-Base interactions energy: -391.641 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.214 local terms energy: -150.921863 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -520.893354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.893354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.603865 (E_RNA) where: Base-Base interactions energy: -378.540 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.258 local terms energy: -142.950817 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -528.429189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.429189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.791680 (E_RNA) where: Base-Base interactions energy: -384.842 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.187 local terms energy: -143.763153 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -508.826086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.826086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.473502 (E_RNA) where: Base-Base interactions energy: -375.288 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.000 local terms energy: -134.185287 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -509.443688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.443688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.229920 (E_RNA) where: Base-Base interactions energy: -380.075 where: short stacking energy: -149.754 Base-Backbone interact. energy: -0.074 local terms energy: -130.081234 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -587.358607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.358607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.553204 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.239 local terms energy: -167.554138 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -574.447640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.447640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.043650 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.385 local terms energy: -165.070484 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -564.105071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.105071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.650331 (E_RNA) where: Base-Base interactions energy: -408.206 where: short stacking energy: -162.122 Base-Backbone interact. energy: -1.047 local terms energy: -155.397665 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -562.652609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.200297 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.037 local terms energy: -157.552678 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -564.313641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.313641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.873024 (E_RNA) where: Base-Base interactions energy: -404.819 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.071 local terms energy: -159.982927 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -544.145294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.145294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.161474 (E_RNA) where: Base-Base interactions energy: -398.629 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.002 local terms energy: -146.286234 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -537.109982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.109982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.437192 (E_RNA) where: Base-Base interactions energy: -403.282 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.003 local terms energy: -134.151959 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -532.057461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.057461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.290989 (E_RNA) where: Base-Base interactions energy: -381.984 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.000 local terms energy: -150.306972 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -496.023360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.023360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.278606 (E_RNA) where: Base-Base interactions energy: -374.207 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.201 local terms energy: -122.369076 where: bonds (distance) C4'-P energy: -8.213 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -510.852851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.852851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.295926 (E_RNA) where: Base-Base interactions energy: -378.599 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.255 local terms energy: -133.216086 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -575.672909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.729183 (E_RNA) where: Base-Base interactions energy: -417.054 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.002 local terms energy: -158.958149 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -580.738071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.061824 (E_RNA) where: Base-Base interactions energy: -418.648 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.001 local terms energy: -162.881320 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.324 (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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -565.838689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.838689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.028315 (E_RNA) where: Base-Base interactions energy: -407.519 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.013 local terms energy: -158.495535 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -557.051907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.051907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.449516 (E_RNA) where: Base-Base interactions energy: -404.208 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.042 local terms energy: -153.199581 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -544.531884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.531884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.895304 (E_RNA) where: Base-Base interactions energy: -389.052 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.420 local terms energy: -155.423431 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -545.282262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.282262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.459078 (E_RNA) where: Base-Base interactions energy: -395.930 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.009 local terms energy: -149.519889 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -539.894888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.894888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.104356 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.004 local terms energy: -147.497720 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -541.706172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.706172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.041895 (E_RNA) where: Base-Base interactions energy: -393.832 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.005 local terms energy: -148.471349 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -522.562653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.562653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.860042 (E_RNA) where: Base-Base interactions energy: -380.541 where: short stacking energy: -143.600 Base-Backbone interact. energy: -0.094 local terms energy: -142.225018 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -496.016864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.016864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.841763 (E_RNA) where: Base-Base interactions energy: -367.084 where: short stacking energy: -140.550 Base-Backbone interact. energy: -0.035 local terms energy: -129.722123 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -576.543588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.543588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.086182 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.044 local terms energy: -166.642751 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -570.215917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.521385 (E_RNA) where: Base-Base interactions energy: -414.021 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.043 local terms energy: -156.569484 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.305 (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: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -572.070777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.070777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.273388 (E_RNA) where: Base-Base interactions energy: -411.283 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.042 local terms energy: -161.690489 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -551.674416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.674416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.980967 (E_RNA) where: Base-Base interactions energy: -398.993 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.014 local terms energy: -152.973668 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -553.160369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.160369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.685452 (E_RNA) where: Base-Base interactions energy: -404.686 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.612 local terms energy: -148.387589 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -542.022937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.022937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.309434 (E_RNA) where: Base-Base interactions energy: -394.479 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.650 local terms energy: -147.179942 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -526.022356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.022356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.638957 (E_RNA) where: Base-Base interactions energy: -390.200 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.101 local terms energy: -136.337871 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -536.456816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.456816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.868505 (E_RNA) where: Base-Base interactions energy: -400.982 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.023 local terms energy: -135.863688 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -521.206323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.206323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.416657 (E_RNA) where: Base-Base interactions energy: -395.639 where: short stacking energy: -155.664 Base-Backbone interact. energy: -1.016 local terms energy: -124.761965 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -510.201373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.201373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.489722 (E_RNA) where: Base-Base interactions energy: -363.186 where: short stacking energy: -139.611 Base-Backbone interact. energy: -0.013 local terms energy: -147.290200 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -583.376953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.376953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528707 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.047 local terms energy: -165.734165 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -569.445373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.445373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.780482 (E_RNA) where: Base-Base interactions energy: -416.061 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.033 local terms energy: -153.685781 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -567.446824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.446824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.624828 (E_RNA) where: Base-Base interactions energy: -410.904 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.002 local terms energy: -157.274120 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -567.510301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.510301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.725924 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.183 local terms energy: -153.149250 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -544.013204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.013204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.254827 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.166 local terms energy: -140.330847 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -532.421226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.421226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.915430 (E_RNA) where: Base-Base interactions energy: -387.385 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.008 local terms energy: -145.522075 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -535.110637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.110637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.365301 (E_RNA) where: Base-Base interactions energy: -384.102 where: short stacking energy: -149.270 Base-Backbone interact. energy: -0.071 local terms energy: -151.192333 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -532.469723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.469723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.810583 (E_RNA) where: Base-Base interactions energy: -383.580 where: short stacking energy: -144.574 Base-Backbone interact. energy: -0.832 local terms energy: -150.659815 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -478.124049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.124049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.018534 (E_RNA) where: Base-Base interactions energy: -356.219 where: short stacking energy: -129.999 Base-Backbone interact. energy: -0.088 local terms energy: -122.753337 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -515.171482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.171482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.947386 (E_RNA) where: Base-Base interactions energy: -382.356 where: short stacking energy: -149.699 Base-Backbone interact. energy: 0.085 local terms energy: -133.676956 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -589.909349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.909349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.058250 (E_RNA) where: Base-Base interactions energy: -428.765 where: short stacking energy: -176.047 Base-Backbone interact. energy: -0.016 local terms energy: -161.485734 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -575.484270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.484270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.680559 (E_RNA) where: Base-Base interactions energy: -412.096 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.189 local terms energy: -163.395065 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -562.484788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.484788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.644743 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.048 local terms energy: -148.638988 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -556.792774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.792774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.946135 (E_RNA) where: Base-Base interactions energy: -403.045 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.122 local terms energy: -153.779991 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -548.667596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.667596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.909767 (E_RNA) where: Base-Base interactions energy: -400.280 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.002 local terms energy: -148.680495 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -542.977862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.977862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.532747 (E_RNA) where: Base-Base interactions energy: -390.311 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.004 local terms energy: -153.218102 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -531.358896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.358896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.435798 (E_RNA) where: Base-Base interactions energy: -394.529 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.330 local terms energy: -136.577597 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -534.943018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.943018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.087800 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.002 local terms energy: -140.021377 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -529.220581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.220581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.661355 (E_RNA) where: Base-Base interactions energy: -381.986 where: short stacking energy: -150.020 Base-Backbone interact. energy: -0.167 local terms energy: -147.507906 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -526.398698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.398698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.720862 (E_RNA) where: Base-Base interactions energy: -388.194 where: short stacking energy: -146.887 Base-Backbone interact. energy: -0.000 local terms energy: -138.764927 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -582.183574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.183574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.291175 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.002 local terms energy: -163.296782 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -569.387690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.574792 (E_RNA) where: Base-Base interactions energy: -413.963 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.286 local terms energy: -156.038495 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -566.092316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.092316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.362183 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.001 local terms energy: -156.508230 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -559.993789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.993789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.276422 (E_RNA) where: Base-Base interactions energy: -411.117 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.003 local terms energy: -149.156518 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -540.069222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.069222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.693289 (E_RNA) where: Base-Base interactions energy: -395.318 where: short stacking energy: -148.174 Base-Backbone interact. energy: -0.843 local terms energy: -144.532828 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -544.819992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.819992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.121624 (E_RNA) where: Base-Base interactions energy: -393.990 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.005 local terms energy: -151.893903 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -545.787108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.787108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.024632 (E_RNA) where: Base-Base interactions energy: -401.881 where: short stacking energy: -154.968 Base-Backbone interact. energy: -0.418 local terms energy: -143.725468 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -520.642695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.642695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.202112 (E_RNA) where: Base-Base interactions energy: -383.578 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.046 local terms energy: -137.578538 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -521.365070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.365070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.673188 (E_RNA) where: Base-Base interactions energy: -382.907 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.003 local terms energy: -138.798264 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 0.308 (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: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -509.794850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.794850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.202021 (E_RNA) where: Base-Base interactions energy: -377.235 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.080 local terms energy: -132.887395 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -592.613662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.613662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961807 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.092 local terms energy: -170.837317 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -587.852192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.852192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.111519 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.010 local terms energy: -165.333525 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -578.624391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.624391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.854877 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.008 local terms energy: -168.980133 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -559.095673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.095673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.280130 (E_RNA) where: Base-Base interactions energy: -403.080 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.049 local terms energy: -156.151025 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -550.721368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.721368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.751516 (E_RNA) where: Base-Base interactions energy: -405.101 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.003 local terms energy: -145.648018 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -556.573061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.882702 (E_RNA) where: Base-Base interactions energy: -402.248 where: short stacking energy: -154.670 Base-Backbone interact. energy: -0.212 local terms energy: -155.971181 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -557.023247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.023247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.173215 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.044 local terms energy: -155.102131 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -539.341272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.341272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.508043 (E_RNA) where: Base-Base interactions energy: -397.412 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.005 local terms energy: -142.091126 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -513.495453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.495453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.673825 (E_RNA) where: Base-Base interactions energy: -385.074 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.008 local terms energy: -128.591680 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -495.012972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.012972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.261305 (E_RNA) where: Base-Base interactions energy: -356.728 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.059 local terms energy: -139.191006 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -582.111266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.111266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.142031 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -171.511 Base-Backbone interact. energy: -0.001 local terms energy: -158.664330 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -571.991066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.991066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.350323 (E_RNA) where: Base-Base interactions energy: -413.816 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.436 local terms energy: -158.097947 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -562.295667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.295667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.835287 (E_RNA) where: Base-Base interactions energy: -413.147 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.325 local terms energy: -149.363529 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -566.788998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.788998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124206 (E_RNA) where: Base-Base interactions energy: -408.974 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.005 local terms energy: -158.145297 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -552.974978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.974978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.136633 (E_RNA) where: Base-Base interactions energy: -397.889 where: short stacking energy: -152.113 Base-Backbone interact. energy: -0.012 local terms energy: -155.235815 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -545.091121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.091121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.474147 (E_RNA) where: Base-Base interactions energy: -397.247 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.026 local terms energy: -148.201796 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -519.515193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.515193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.914140 (E_RNA) where: Base-Base interactions energy: -391.697 where: short stacking energy: -144.981 Base-Backbone interact. energy: -0.279 local terms energy: -129.229886 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -533.177020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.177020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.492604 (E_RNA) where: Base-Base interactions energy: -396.727 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.241 local terms energy: -138.854832 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -514.520569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.520569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.224460 (E_RNA) where: Base-Base interactions energy: -377.882 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.527 local terms energy: -137.290276 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -506.900749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.900749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.364078 (E_RNA) where: Base-Base interactions energy: -364.044 where: short stacking energy: -144.940 Base-Backbone interact. energy: -0.000 local terms energy: -143.319354 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -573.872124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.872124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.947579 (E_RNA) where: Base-Base interactions energy: -416.310 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.044 local terms energy: -158.446515 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -573.982725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.982725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.170595 (E_RNA) where: Base-Base interactions energy: -418.623 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.001 local terms energy: -155.546568 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -566.103290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.103290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.326250 (E_RNA) where: Base-Base interactions energy: -410.739 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.188 local terms energy: -155.398564 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -565.442392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.442392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.656080 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.419 local terms energy: -151.814523 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -545.394947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.394947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.665176 (E_RNA) where: Base-Base interactions energy: -390.905 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.171 local terms energy: -154.588945 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -534.037873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.037873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.507231 (E_RNA) where: Base-Base interactions energy: -390.460 where: short stacking energy: -152.296 Base-Backbone interact. energy: -0.000 local terms energy: -144.587848 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -543.580302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.580302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.733230 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.500 local terms energy: -149.471078 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -527.748428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.748428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.920819 (E_RNA) where: Base-Base interactions energy: -392.920 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.306 local terms energy: -134.694746 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -535.925401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.925401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.202702 (E_RNA) where: Base-Base interactions energy: -388.090 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.008 local terms energy: -148.167657 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -498.049821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.049821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.380529 (E_RNA) where: Base-Base interactions energy: -378.179 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.112 local terms energy: -120.089188 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -590.017137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.186126 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.159 local terms energy: -167.245917 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -572.321249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.321249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.941385 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.002 local terms energy: -163.586756 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -566.133736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.133736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.434890 (E_RNA) where: Base-Base interactions energy: -402.018 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.057 local terms energy: -165.407779 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -550.019810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.019810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.416596 (E_RNA) where: Base-Base interactions energy: -396.648 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.001 local terms energy: -153.767328 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -561.269314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.269314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.430412 (E_RNA) where: Base-Base interactions energy: -404.050 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.043 local terms energy: -157.337143 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -535.740231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.740231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.873190 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -148.385 Base-Backbone interact. energy: -0.082 local terms energy: -149.838839 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -549.453949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.453949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.652527 (E_RNA) where: Base-Base interactions energy: -401.755 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.002 local terms energy: -147.896118 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -518.961076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.961076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.659006 (E_RNA) where: Base-Base interactions energy: -376.145 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.187 local terms energy: -143.499955 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -519.653814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.653814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.920699 (E_RNA) where: Base-Base interactions energy: -385.606 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.540 local terms energy: -133.774785 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -500.085745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.085745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.150402 (E_RNA) where: Base-Base interactions energy: -382.904 where: short stacking energy: -149.001 Base-Backbone interact. energy: 0.147 local terms energy: -117.393218 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -580.312442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.312442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.755305 (E_RNA) where: Base-Base interactions energy: -413.349 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.638 local terms energy: -166.768240 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -573.448491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.448491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.822859 (E_RNA) where: Base-Base interactions energy: -408.985 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.009 local terms energy: -164.828649 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -573.093117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.093117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.230009 (E_RNA) where: Base-Base interactions energy: -415.963 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.635 local terms energy: -157.256894 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -564.029513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.265974 (E_RNA) where: Base-Base interactions energy: -406.962 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.575 local terms energy: -156.728152 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -555.907857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.907857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.986387 (E_RNA) where: Base-Base interactions energy: -404.930 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.876 local terms energy: -150.180477 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -547.979462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.246326 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.096 local terms energy: -151.776308 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -538.071875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.071875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.554253 (E_RNA) where: Base-Base interactions energy: -392.726 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.578 local terms energy: -145.250018 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -539.128394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.128394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.471604 (E_RNA) where: Base-Base interactions energy: -388.524 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.000 local terms energy: -150.947467 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -514.404388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.404388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.600291 (E_RNA) where: Base-Base interactions energy: -372.091 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.091 local terms energy: -143.417708 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 1.196 (S_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: 163 Temperature: 1.350000 Total energy: -522.345754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.345754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.694110 (E_RNA) where: Base-Base interactions energy: -382.087 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.043 local terms energy: -140.563606 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -582.425266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.524840 (E_RNA) where: Base-Base interactions energy: -416.777 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.001 local terms energy: -165.948960 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -576.325499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.325499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.913642 (E_RNA) where: Base-Base interactions energy: -410.278 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.238 local terms energy: -166.551055 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -568.911342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.911342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.034380 (E_RNA) where: Base-Base interactions energy: -408.404 where: short stacking energy: -160.742 Base-Backbone interact. energy: 0.207 local terms energy: -160.837503 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -570.231180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.231180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.354671 (E_RNA) where: Base-Base interactions energy: -410.294 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.009 local terms energy: -160.051947 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -543.814906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.814906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.859664 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -151.748 Base-Backbone interact. energy: -0.003 local terms energy: -152.962775 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -540.964588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.964588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.343401 (E_RNA) where: Base-Base interactions energy: -404.440 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.004 local terms energy: -136.898893 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -530.935196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.935196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.069198 (E_RNA) where: Base-Base interactions energy: -390.886 where: short stacking energy: -148.443 Base-Backbone interact. energy: -0.032 local terms energy: -140.151733 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -521.122613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.122613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.356852 (E_RNA) where: Base-Base interactions energy: -384.793 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.240 local terms energy: -136.324498 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -507.460889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.460889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.976963 (E_RNA) where: Base-Base interactions energy: -376.738 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.015 local terms energy: -131.917769 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -516.341328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.341328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.397476 (E_RNA) where: Base-Base interactions energy: -375.129 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.003 local terms energy: -142.266054 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -586.972185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.972185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001463 (E_RNA) where: Base-Base interactions energy: -429.003 where: short stacking energy: -174.587 Base-Backbone interact. energy: -0.007 local terms energy: -157.991288 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -568.958632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.958632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.144924 (E_RNA) where: Base-Base interactions energy: -409.385 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.575 local terms energy: -159.412460 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.186 (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: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -572.371146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.371146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.528419 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.000 local terms energy: -161.242192 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -558.970632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.970632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.047998 (E_RNA) where: Base-Base interactions energy: -410.615 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.001 local terms energy: -148.432124 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -543.295863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.295863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.467017 (E_RNA) where: Base-Base interactions energy: -392.966 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.026 local terms energy: -150.474503 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -529.396411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.396411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.015325 (E_RNA) where: Base-Base interactions energy: -395.973 where: short stacking energy: -152.221 Base-Backbone interact. energy: -0.290 local terms energy: -133.752175 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -537.160042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.160042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.316645 (E_RNA) where: Base-Base interactions energy: -380.705 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.073 local terms energy: -156.539015 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -524.093081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.093081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.491648 (E_RNA) where: Base-Base interactions energy: -389.286 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.162 local terms energy: -135.939650 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -542.240150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.240150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.488071 (E_RNA) where: Base-Base interactions energy: -401.968 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.157 local terms energy: -140.362712 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -491.815629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.815629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.644841 (E_RNA) where: Base-Base interactions energy: -368.209 where: short stacking energy: -139.074 Base-Backbone interact. energy: -0.785 local terms energy: -123.650522 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -594.866094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.866094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.252385 (E_RNA) where: Base-Base interactions energy: -424.692 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.012 local terms energy: -170.548201 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -578.629158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.718038 (E_RNA) where: Base-Base interactions energy: -421.399 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.025 local terms energy: -157.294896 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -566.462634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.462634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.525005 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.002 local terms energy: -156.849026 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -562.418217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.418217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.469428 (E_RNA) where: Base-Base interactions energy: -408.708 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.005 local terms energy: -155.809915 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -531.659351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.659351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.926457 (E_RNA) where: Base-Base interactions energy: -382.101 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.165 local terms energy: -149.660544 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -536.776022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.776022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.966376 (E_RNA) where: Base-Base interactions energy: -387.569 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.000 local terms energy: -149.397447 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -530.270792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.270792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.700514 (E_RNA) where: Base-Base interactions energy: -371.054 where: short stacking energy: -146.790 Base-Backbone interact. energy: -0.015 local terms energy: -159.631131 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -513.449580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.449580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.898115 (E_RNA) where: Base-Base interactions energy: -367.739 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.487 local terms energy: -145.671698 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -526.016830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.016830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.184907 (E_RNA) where: Base-Base interactions energy: -389.922 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.087 local terms energy: -136.175384 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -511.493905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.493905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.809685 (E_RNA) where: Base-Base interactions energy: -376.803 where: short stacking energy: -141.923 Base-Backbone interact. energy: -0.067 local terms energy: -134.938836 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -595.200152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.200152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.378575 (E_RNA) where: Base-Base interactions energy: -427.577 where: short stacking energy: -173.703 Base-Backbone interact. energy: -0.045 local terms energy: -167.756281 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -577.746396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.746396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.840421 (E_RNA) where: Base-Base interactions energy: -414.389 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.025 local terms energy: -163.426316 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -573.968967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.968967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.694633 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.004 local terms energy: -161.578764 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -553.535861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.535861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.037917 (E_RNA) where: Base-Base interactions energy: -404.544 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.340 local terms energy: -149.153476 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -555.633488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.633488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.377326 (E_RNA) where: Base-Base interactions energy: -396.712 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.043 local terms energy: -159.622187 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -547.563799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.563799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.660985 (E_RNA) where: Base-Base interactions energy: -396.343 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.156 local terms energy: -151.161558 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -531.318706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.318706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.457458 (E_RNA) where: Base-Base interactions energy: -388.022 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.016 local terms energy: -143.419805 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -517.763814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.763814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.174328 (E_RNA) where: Base-Base interactions energy: -379.789 where: short stacking energy: -152.811 Base-Backbone interact. energy: -0.265 local terms energy: -138.120722 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -525.400912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.400912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.645538 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -151.343 Base-Backbone interact. energy: 1.148 local terms energy: -137.997170 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -516.316754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.316754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.252784 (E_RNA) where: Base-Base interactions energy: -375.005 where: short stacking energy: -148.820 Base-Backbone interact. energy: 1.270 local terms energy: -143.517331 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -582.296783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.296783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.413023 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.006 local terms energy: -163.869825 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -566.908419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.908419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349834 (E_RNA) where: Base-Base interactions energy: -413.863 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.039 local terms energy: -153.647562 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -571.310130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.310130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.422653 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.001 local terms energy: -167.011060 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -557.769490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.048834 (E_RNA) where: Base-Base interactions energy: -401.404 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.574 local terms energy: -156.528962 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.279 (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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -553.646096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.646096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.837589 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.508 local terms energy: -147.121274 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -550.354712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.354712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.614669 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.025 local terms energy: -144.694227 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -527.809723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.809723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.003379 (E_RNA) where: Base-Base interactions energy: -388.324 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.001 local terms energy: -139.678600 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -529.561304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.561304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.745440 (E_RNA) where: Base-Base interactions energy: -392.018 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.360 local terms energy: -137.367106 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -528.837160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.837160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.277524 (E_RNA) where: Base-Base interactions energy: -389.219 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.386 local terms energy: -139.672469 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -505.980422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.980422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.235819 (E_RNA) where: Base-Base interactions energy: -376.385 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.004 local terms energy: -129.916275 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -584.210146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.210146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.424169 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.001 local terms energy: -162.022064 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -577.489479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.489479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.755070 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.005 local terms energy: -165.609941 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -572.232381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.232381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.470527 (E_RNA) where: Base-Base interactions energy: -414.898 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.002 local terms energy: -158.185695 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -560.031594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.031594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.709230 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.042 local terms energy: -159.266621 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -550.631260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.631260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.509723 (E_RNA) where: Base-Base interactions energy: -398.898 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.004 local terms energy: -155.268070 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -561.236277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.236277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.428566 (E_RNA) where: Base-Base interactions energy: -409.733 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.003 local terms energy: -151.693077 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -529.667819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.667819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.033448 (E_RNA) where: Base-Base interactions energy: -399.226 where: short stacking energy: -156.358 Base-Backbone interact. energy: 1.185 local terms energy: -131.992322 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -538.205209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.205209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.290851 (E_RNA) where: Base-Base interactions energy: -386.160 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.412 local terms energy: -151.718194 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -507.910292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.910292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.156417 (E_RNA) where: Base-Base interactions energy: -373.577 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.238 local terms energy: -134.340843 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -497.161330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.161330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.904586 (E_RNA) where: Base-Base interactions energy: -373.788 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.012 local terms energy: -126.586266 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -588.939868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.939868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.099872 (E_RNA) where: Base-Base interactions energy: -419.907 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.041 local terms energy: -169.152234 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -583.647551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.647551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756842 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.161 local terms energy: -161.085601 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -568.834170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.834170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.122067 (E_RNA) where: Base-Base interactions energy: -401.854 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.158 local terms energy: -167.110309 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -558.922944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.922944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.148953 (E_RNA) where: Base-Base interactions energy: -413.583 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.003 local terms energy: -146.055289 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -553.343916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.343916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.625214 (E_RNA) where: Base-Base interactions energy: -395.889 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.010 local terms energy: -157.726535 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -526.353194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.353194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.918795 (E_RNA) where: Base-Base interactions energy: -383.838 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.102 local terms energy: -142.979580 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -531.337259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.337259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.548985 (E_RNA) where: Base-Base interactions energy: -389.874 where: short stacking energy: -145.531 Base-Backbone interact. energy: -0.286 local terms energy: -141.389283 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -523.601472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.601472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.121525 (E_RNA) where: Base-Base interactions energy: -390.786 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.024 local terms energy: -133.311887 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -507.400723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.400723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.007870 (E_RNA) where: Base-Base interactions energy: -369.056 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.028 local terms energy: -138.923943 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -500.529762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.529762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.588315 (E_RNA) where: Base-Base interactions energy: -365.176 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.006 local terms energy: -138.130610 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -585.937639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.937639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.160786 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.002 local terms energy: -164.366481 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -572.935535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.935535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.056386 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.023 local terms energy: -160.249243 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -567.169468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.169468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554152 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.041 local terms energy: -156.761675 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -560.650678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.650678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.905727 (E_RNA) where: Base-Base interactions energy: -410.268 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.108 local terms energy: -150.529893 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -548.564895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.564895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.784436 (E_RNA) where: Base-Base interactions energy: -398.221 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.001 local terms energy: -150.562524 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -560.518878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.796739 (E_RNA) where: Base-Base interactions energy: -404.659 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.003 local terms energy: -156.134728 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -556.414255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.414255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.091886 (E_RNA) where: Base-Base interactions energy: -401.752 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.075 local terms energy: -155.431938 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -516.951365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.951365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.157462 (E_RNA) where: Base-Base interactions energy: -381.388 where: short stacking energy: -145.200 Base-Backbone interact. energy: -0.319 local terms energy: -136.660020 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -519.838827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.838827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.111336 (E_RNA) where: Base-Base interactions energy: -378.717 where: short stacking energy: -142.693 Base-Backbone interact. energy: -0.000 local terms energy: -141.396068 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -509.831819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.831819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.998478 (E_RNA) where: Base-Base interactions energy: -376.073 where: short stacking energy: -140.590 Base-Backbone interact. energy: -0.075 local terms energy: -133.946419 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -586.273286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.273286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.397160 (E_RNA) where: Base-Base interactions energy: -424.573 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.212 local terms energy: -161.611944 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -568.321894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.321894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415382 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -164.130 Base-Backbone interact. energy: -1.058 local terms energy: -156.298927 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -568.240156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.240156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.552139 (E_RNA) where: Base-Base interactions energy: -413.065 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.000 local terms energy: -155.486902 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -567.189110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.189110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.470827 (E_RNA) where: Base-Base interactions energy: -414.069 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.575 local terms energy: -153.158494 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -554.488750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.488750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.629686 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.001 local terms energy: -150.080436 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -539.667246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.667246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.947936 (E_RNA) where: Base-Base interactions energy: -400.635 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.069 local terms energy: -139.243828 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -534.996756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.996756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.016209 (E_RNA) where: Base-Base interactions energy: -377.016 where: short stacking energy: -149.866 Base-Backbone interact. energy: 0.118 local terms energy: -159.788347 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -532.380599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.380599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.546156 (E_RNA) where: Base-Base interactions energy: -390.259 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.406 local terms energy: -143.487717 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -521.474027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.474027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.779894 (E_RNA) where: Base-Base interactions energy: -369.689 where: short stacking energy: -141.084 Base-Backbone interact. energy: -0.057 local terms energy: -152.034260 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -513.790131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.790131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.034868 (E_RNA) where: Base-Base interactions energy: -377.633 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.047 local terms energy: -136.354765 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -583.057871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.057871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.165956 (E_RNA) where: Base-Base interactions energy: -421.839 where: short stacking energy: -162.248 Base-Backbone interact. energy: 0.502 local terms energy: -161.828539 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -575.134348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.134348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.571536 (E_RNA) where: Base-Base interactions energy: -412.812 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.239 local terms energy: -162.520693 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -569.382679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.382679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.428913 (E_RNA) where: Base-Base interactions energy: -407.815 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.034 local terms energy: -161.580175 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -559.364649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.364649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.485514 (E_RNA) where: Base-Base interactions energy: -403.405 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.017 local terms energy: -156.062788 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -555.918868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.918868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148043 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.087 local terms energy: -156.195137 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -547.862083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.862083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.058541 (E_RNA) where: Base-Base interactions energy: -398.460 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.477 local terms energy: -149.121292 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -534.622874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.622874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.865947 (E_RNA) where: Base-Base interactions energy: -386.008 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.001 local terms energy: -148.856622 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -530.544312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.544312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.908973 (E_RNA) where: Base-Base interactions energy: -387.809 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.012 local terms energy: -143.087794 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -524.442540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.442540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.885012 (E_RNA) where: Base-Base interactions energy: -386.758 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.124 local terms energy: -138.002971 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -508.104828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.104828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.625370 (E_RNA) where: Base-Base interactions energy: -374.845 where: short stacking energy: -139.761 Base-Backbone interact. energy: -0.491 local terms energy: -136.959435 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.670 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -584.883578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.883578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.992670 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.281 local terms energy: -167.150303 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -580.467705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.467705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.779049 (E_RNA) where: Base-Base interactions energy: -423.395 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.000 local terms energy: -158.270776 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -571.062855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.062855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.629985 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -174.568 Base-Backbone interact. energy: -0.002 local terms energy: -152.850945 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -557.736788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.736788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.839488 (E_RNA) where: Base-Base interactions energy: -402.449 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.001 local terms energy: -155.389085 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -558.581959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.581959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.147278 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.306 local terms energy: -152.299344 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -543.872502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.872502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.114313 (E_RNA) where: Base-Base interactions energy: -395.162 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.123 local terms energy: -148.829760 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -530.964183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.964183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.319777 (E_RNA) where: Base-Base interactions energy: -396.269 where: short stacking energy: -156.570 Base-Backbone interact. energy: 0.992 local terms energy: -137.294974 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -535.179014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.179014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.804946 (E_RNA) where: Base-Base interactions energy: -392.544 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.003 local terms energy: -143.258803 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -530.735032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.735032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.009526 (E_RNA) where: Base-Base interactions energy: -391.595 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.889 local terms energy: -139.256876 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -511.239449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.239449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.047500 (E_RNA) where: Base-Base interactions energy: -384.926 where: short stacking energy: -147.867 Base-Backbone interact. energy: -0.006 local terms energy: -129.455600 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -585.307443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.307443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.473104 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.607 local terms energy: -165.707314 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -574.186162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.186162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.349536 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.014 local terms energy: -164.085748 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.163 (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: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -571.141608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.141608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.389702 (E_RNA) where: Base-Base interactions energy: -412.793 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.127 local terms energy: -158.470028 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -561.413353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.413353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.487803 (E_RNA) where: Base-Base interactions energy: -406.420 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.361 local terms energy: -154.706577 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -553.313187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.912286 (E_RNA) where: Base-Base interactions energy: -398.366 where: short stacking energy: -159.072 Base-Backbone interact. energy: -0.001 local terms energy: -155.545191 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -542.287123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.287123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.623741 (E_RNA) where: Base-Base interactions energy: -399.371 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.593 local terms energy: -142.660033 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -533.231022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.231022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.995159 (E_RNA) where: Base-Base interactions energy: -390.012 where: short stacking energy: -146.096 Base-Backbone interact. energy: -0.021 local terms energy: -143.962709 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -525.646858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.646858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.802979 (E_RNA) where: Base-Base interactions energy: -389.375 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.001 local terms energy: -136.426406 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -523.298848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.298848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.619088 (E_RNA) where: Base-Base interactions energy: -383.852 where: short stacking energy: -149.405 Base-Backbone interact. energy: -0.205 local terms energy: -141.207356 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -501.586049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.586049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.279446 (E_RNA) where: Base-Base interactions energy: -364.101 where: short stacking energy: -138.905 Base-Backbone interact. energy: -0.288 local terms energy: -137.890195 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -590.585650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.585650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.711608 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -174.426 Base-Backbone interact. energy: -0.003 local terms energy: -166.245013 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -582.886907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.886907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356035 (E_RNA) where: Base-Base interactions energy: -419.450 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.079 local terms energy: -163.827165 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -572.855001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.855001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.448318 (E_RNA) where: Base-Base interactions energy: -415.211 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.004 local terms energy: -158.233255 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -572.101614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.101614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.771879 (E_RNA) where: Base-Base interactions energy: -412.544 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.487 local terms energy: -160.737446 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -551.950847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.950847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.367437 (E_RNA) where: Base-Base interactions energy: -404.083 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.002 local terms energy: -148.283059 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -550.049120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.049120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.151373 (E_RNA) where: Base-Base interactions energy: -394.807 where: short stacking energy: -151.876 Base-Backbone interact. energy: 0.719 local terms energy: -156.063847 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -531.966302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.966302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.783865 (E_RNA) where: Base-Base interactions energy: -391.849 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.023 local terms energy: -140.911041 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -516.625034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.625034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.111175 (E_RNA) where: Base-Base interactions energy: -380.897 where: short stacking energy: -143.542 Base-Backbone interact. energy: -0.164 local terms energy: -137.667072 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -512.753875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.753875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.034637 (E_RNA) where: Base-Base interactions energy: -382.312 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.619 local terms energy: -130.339023 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -511.165595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.165595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.195871 (E_RNA) where: Base-Base interactions energy: -377.289 where: short stacking energy: -145.383 Base-Backbone interact. energy: -0.160 local terms energy: -133.747644 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -585.787090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.787090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.237011 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.003 local terms energy: -166.752787 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -587.884410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.884410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.111052 (E_RNA) where: Base-Base interactions energy: -417.405 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.003 local terms energy: -170.703104 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -568.456198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.456198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.749352 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.013 local terms energy: -159.989689 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -574.885930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.885930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.368493 (E_RNA) where: Base-Base interactions energy: -413.379 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.425 local terms energy: -161.920665 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -543.475819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.475819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.942977 (E_RNA) where: Base-Base interactions energy: -386.549 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.162 local terms energy: -157.232568 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -553.128787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.128787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.498948 (E_RNA) where: Base-Base interactions energy: -412.436 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.126 local terms energy: -140.936588 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -535.925777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.925777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.243253 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.126 local terms energy: -138.605506 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -521.940894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.940894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.367583 (E_RNA) where: Base-Base interactions energy: -393.408 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.250 local terms energy: -131.691611 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.982 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -511.944649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.944649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.483235 (E_RNA) where: Base-Base interactions energy: -379.739 where: short stacking energy: -143.786 Base-Backbone interact. energy: -0.286 local terms energy: -132.457789 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -533.182655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.182655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.559925 (E_RNA) where: Base-Base interactions energy: -385.358 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.124 local terms energy: -148.077506 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -590.232709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.232709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.803701 (E_RNA) where: Base-Base interactions energy: -421.150 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.219 local terms energy: -169.434734 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -579.715873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.715873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.888008 (E_RNA) where: Base-Base interactions energy: -409.727 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.123 local terms energy: -170.037875 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -575.214414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.214414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.309784 (E_RNA) where: Base-Base interactions energy: -412.359 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.002 local terms energy: -162.948455 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -556.006022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.006022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.041570 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.062 local terms energy: -146.165859 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -552.086169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.086169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.413172 (E_RNA) where: Base-Base interactions energy: -400.543 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.005 local terms energy: -151.865883 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -558.831935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.831935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.288999 (E_RNA) where: Base-Base interactions energy: -397.420 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.001 local terms energy: -161.868008 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -532.513598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.513598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.651426 (E_RNA) where: Base-Base interactions energy: -390.293 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.099 local terms energy: -142.259347 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -520.834288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.834288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.207901 (E_RNA) where: Base-Base interactions energy: -380.956 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.584 local terms energy: -139.667977 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -518.125801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.125801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.725927 (E_RNA) where: Base-Base interactions energy: -387.485 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.583 local terms energy: -131.110654 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -505.383939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.383939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.290161 (E_RNA) where: Base-Base interactions energy: -375.198 where: short stacking energy: -153.183 Base-Backbone interact. energy: 1.024 local terms energy: -132.116445 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.906 (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: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -586.618541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.618541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.962275 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -171.561 Base-Backbone interact. energy: -0.000 local terms energy: -168.435517 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -581.488930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.488930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.968945 (E_RNA) where: Base-Base interactions energy: -417.032 where: short stacking energy: -171.866 Base-Backbone interact. energy: -0.030 local terms energy: -164.906006 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -573.585659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.585659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.816449 (E_RNA) where: Base-Base interactions energy: -414.455 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.575 local terms energy: -158.786863 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -550.754431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.754431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.263389 (E_RNA) where: Base-Base interactions energy: -400.018 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.163 local terms energy: -151.082173 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -553.790455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.790455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.012955 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.138 local terms energy: -148.739118 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -542.481713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.481713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.764351 (E_RNA) where: Base-Base interactions energy: -394.975 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.207 local terms energy: -148.884817 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -536.616292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.616292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.999826 (E_RNA) where: Base-Base interactions energy: -387.460 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.076 local terms energy: -149.463151 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -531.032918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.032918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.367105 (E_RNA) where: Base-Base interactions energy: -388.070 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.101 local terms energy: -144.212715 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -519.342023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.342023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.080354 (E_RNA) where: Base-Base interactions energy: -375.028 where: short stacking energy: -141.763 Base-Backbone interact. energy: -0.344 local terms energy: -144.708836 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -514.006163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.006163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.931753 (E_RNA) where: Base-Base interactions energy: -368.230 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.604 local terms energy: -146.097229 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.926 (S_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: 180 Temperature: 0.900000 Total energy: -591.633640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.633640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.704217 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.334 local terms energy: -165.835535 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -583.263135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.263135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.516308 (E_RNA) where: Base-Base interactions energy: -416.753 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.293 local terms energy: -166.470379 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -567.530699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.530699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.005191 (E_RNA) where: Base-Base interactions energy: -407.378 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.042 local terms energy: -161.084799 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -550.164126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.164126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.375181 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.002 local terms energy: -151.077160 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -552.452877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.452877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.614041 (E_RNA) where: Base-Base interactions energy: -409.435 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.213 local terms energy: -142.966279 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -540.411869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.411869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.754002 (E_RNA) where: Base-Base interactions energy: -390.169 where: short stacking energy: -153.879 Base-Backbone interact. energy: -0.503 local terms energy: -150.081800 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -531.376949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.376949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.777716 (E_RNA) where: Base-Base interactions energy: -378.737 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.578 local terms energy: -153.463598 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -536.145451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.145451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.468643 (E_RNA) where: Base-Base interactions energy: -383.922 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.001 local terms energy: -152.545383 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -527.201343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.201343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.322277 (E_RNA) where: Base-Base interactions energy: -387.537 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.044 local terms energy: -139.740848 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -512.302676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.302676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.537036 (E_RNA) where: Base-Base interactions energy: -370.190 where: short stacking energy: -134.528 Base-Backbone interact. energy: -0.005 local terms energy: -142.342745 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -590.588769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.588769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.801216 (E_RNA) where: Base-Base interactions energy: -427.118 where: short stacking energy: -173.865 Base-Backbone interact. energy: -0.001 local terms energy: -163.684534 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -572.843429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.843429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.883955 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.212 local terms energy: -162.989832 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -576.384970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.696995 (E_RNA) where: Base-Base interactions energy: -416.548 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.161 local terms energy: -162.017789 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -557.856288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.856288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.224367 (E_RNA) where: Base-Base interactions energy: -409.670 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.003 local terms energy: -148.551416 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -550.389335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.389335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.683603 (E_RNA) where: Base-Base interactions energy: -399.456 where: short stacking energy: -157.033 Base-Backbone interact. energy: 0.779 local terms energy: -152.006811 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -540.967203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.967203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.361963 (E_RNA) where: Base-Base interactions energy: -382.008 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.091 local terms energy: -159.296858 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -530.314086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.314086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.451993 (E_RNA) where: Base-Base interactions energy: -384.078 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.119 local terms energy: -146.312296 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -523.623525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.623525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.105309 (E_RNA) where: Base-Base interactions energy: -376.987 where: short stacking energy: -144.906 Base-Backbone interact. energy: -0.016 local terms energy: -147.102157 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -521.851117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.851117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.650878 (E_RNA) where: Base-Base interactions energy: -373.938 where: short stacking energy: -142.264 Base-Backbone interact. energy: -0.306 local terms energy: -148.407348 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -514.027487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.027487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.311870 (E_RNA) where: Base-Base interactions energy: -380.644 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.031 local terms energy: -133.636386 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -574.654981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.654981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.006722 (E_RNA) where: Base-Base interactions energy: -417.176 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.261 local terms energy: -160.234619 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -576.205856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.205856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.477914 (E_RNA) where: Base-Base interactions energy: -412.039 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.577 local terms energy: -164.161047 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -569.659533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.659533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.751375 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.012 local terms energy: -155.005931 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -568.564890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.564890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.963367 (E_RNA) where: Base-Base interactions energy: -405.639 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.003 local terms energy: -163.322055 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -556.323242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.323242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.564255 (E_RNA) where: Base-Base interactions energy: -401.874 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.119 local terms energy: -154.572124 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -545.563094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.563094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.331808 (E_RNA) where: Base-Base interactions energy: -409.355 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.552 local terms energy: -136.992643 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -532.754674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.754674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.800197 (E_RNA) where: Base-Base interactions energy: -385.797 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.013 local terms energy: -146.989470 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -532.414370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.414370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.584686 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.178 local terms energy: -134.237908 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -518.884997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.884997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.543209 (E_RNA) where: Base-Base interactions energy: -380.349 where: short stacking energy: -152.041 Base-Backbone interact. energy: 0.939 local terms energy: -140.133262 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -520.156586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.156586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.346412 (E_RNA) where: Base-Base interactions energy: -391.114 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.036 local terms energy: -129.600321 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -575.992902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.206890 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.154 local terms energy: -158.803213 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -571.973981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515842 (E_RNA) where: Base-Base interactions energy: -411.223 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.000 local terms energy: -161.292064 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -563.901240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.901240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.139787 (E_RNA) where: Base-Base interactions energy: -406.336 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.218 local terms energy: -157.585711 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -563.128072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.128072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.742560 (E_RNA) where: Base-Base interactions energy: -401.862 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.076 local terms energy: -161.804587 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -553.145438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.145438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.587870 (E_RNA) where: Base-Base interactions energy: -408.412 where: short stacking energy: -161.217 Base-Backbone interact. energy: 0.735 local terms energy: -145.911366 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -542.057509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.057509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.295569 (E_RNA) where: Base-Base interactions energy: -390.561 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.082 local terms energy: -151.652781 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -536.145839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.145839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.515878 (E_RNA) where: Base-Base interactions energy: -396.844 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.039 local terms energy: -140.459797 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -531.480538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.480538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.952224 (E_RNA) where: Base-Base interactions energy: -390.970 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.300 local terms energy: -140.681563 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -515.479082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.479082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.811470 (E_RNA) where: Base-Base interactions energy: -384.315 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.078 local terms energy: -131.418230 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -506.138072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.138072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.233539 (E_RNA) where: Base-Base interactions energy: -377.381 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.009 local terms energy: -130.841357 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -592.016995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.016995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.049586 (E_RNA) where: Base-Base interactions energy: -422.397 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.001 local terms energy: -169.652025 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -577.381414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.381414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490278 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.001 local terms energy: -160.478465 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -579.403920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.403920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.654969 (E_RNA) where: Base-Base interactions energy: -416.183 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.003 local terms energy: -163.469208 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -566.384084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.384084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.577716 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.002 local terms energy: -156.018795 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -550.430031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.430031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.644017 (E_RNA) where: Base-Base interactions energy: -400.109 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.001 local terms energy: -150.534536 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -539.688538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.688538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.126947 (E_RNA) where: Base-Base interactions energy: -388.397 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.247 local terms energy: -151.483740 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -528.953036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.953036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.017584 (E_RNA) where: Base-Base interactions energy: -383.688 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.001 local terms energy: -149.328837 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -537.189410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.189410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.586832 (E_RNA) where: Base-Base interactions energy: -397.010 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.004 local terms energy: -140.572407 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -512.050832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.050832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.717088 (E_RNA) where: Base-Base interactions energy: -384.376 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.005 local terms energy: -128.335601 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -511.443844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.443844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.129428 (E_RNA) where: Base-Base interactions energy: -373.390 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.094 local terms energy: -138.871753 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -586.345543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.345543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.489313 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.001 local terms energy: -163.399226 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -577.279965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.279965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.313725 (E_RNA) where: Base-Base interactions energy: -409.390 where: short stacking energy: -159.156 Base-Backbone interact. energy: 1.095 local terms energy: -169.018910 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -567.388378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.388378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.521939 (E_RNA) where: Base-Base interactions energy: -405.166 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.001 local terms energy: -162.951329 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -551.810563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.810563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.239269 (E_RNA) where: Base-Base interactions energy: -405.687 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.005 local terms energy: -146.546900 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -555.845280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.845280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.286645 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -158.959 Base-Backbone interact. energy: -0.001 local terms energy: -156.152245 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -556.652957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.652957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.807076 (E_RNA) where: Base-Base interactions energy: -400.264 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.001 local terms energy: -156.542255 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -546.331112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.331112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.858866 (E_RNA) where: Base-Base interactions energy: -396.862 where: short stacking energy: -149.215 Base-Backbone interact. energy: -0.003 local terms energy: -149.993982 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -521.287457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.287457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.614497 (E_RNA) where: Base-Base interactions energy: -391.474 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.001 local terms energy: -130.138991 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -517.787268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.787268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.240854 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.704 local terms energy: -131.871058 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -525.652545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.652545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.779839 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.013 local terms energy: -145.459258 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -584.491714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.491714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.635710 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -167.861 Base-Backbone interact. energy: 0.228 local terms energy: -166.858360 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -572.606355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057787 (E_RNA) where: Base-Base interactions energy: -408.660 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.001 local terms energy: -167.763087 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -558.626254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.626254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.764482 (E_RNA) where: Base-Base interactions energy: -404.581 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.110 local terms energy: -155.074101 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -562.394665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.394665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.608029 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.005 local terms energy: -149.324807 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -545.236785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.236785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.582048 (E_RNA) where: Base-Base interactions energy: -399.853 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.002 local terms energy: -145.726723 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -545.744294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.744294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.115303 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.038 local terms energy: -154.215128 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -529.534668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.534668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.982761 (E_RNA) where: Base-Base interactions energy: -396.541 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.240 local terms energy: -133.202188 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -536.540596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.540596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976487 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.032 local terms energy: -147.211746 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -515.577653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.577653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.131818 (E_RNA) where: Base-Base interactions energy: -392.727 where: short stacking energy: -158.392 Base-Backbone interact. energy: -1.078 local terms energy: -122.848978 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -508.474196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.474196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.084556 (E_RNA) where: Base-Base interactions energy: -375.296 where: short stacking energy: -144.025 Base-Backbone interact. energy: -0.072 local terms energy: -134.640100 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -581.516253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.797471 (E_RNA) where: Base-Base interactions energy: -416.367 where: short stacking energy: -167.918 Base-Backbone interact. energy: 1.778 local terms energy: -167.208516 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -574.387071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.387071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.564689 (E_RNA) where: Base-Base interactions energy: -416.443 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.002 local terms energy: -161.347514 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -570.614231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.614231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.063716 (E_RNA) where: Base-Base interactions energy: -409.841 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.001 local terms energy: -161.221036 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -557.648440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.648440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.828148 (E_RNA) where: Base-Base interactions energy: -405.114 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.009 local terms energy: -152.746696 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -544.266245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.266245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.906323 (E_RNA) where: Base-Base interactions energy: -391.746 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.281 local terms energy: -152.880172 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -546.042008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.042008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.646013 (E_RNA) where: Base-Base interactions energy: -395.472 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.005 local terms energy: -151.169443 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -539.085110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.085110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.317130 (E_RNA) where: Base-Base interactions energy: -391.058 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.004 local terms energy: -148.254869 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -535.732161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.732161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.330808 (E_RNA) where: Base-Base interactions energy: -378.776 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.008 local terms energy: -157.547622 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -524.802752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.802752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.578846 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -155.630 Base-Backbone interact. energy: 0.466 local terms energy: -141.019798 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -526.578487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.578487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.791589 (E_RNA) where: Base-Base interactions energy: -369.127 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.000 local terms energy: -159.735305 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -579.933773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.933773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.998645 (E_RNA) where: Base-Base interactions energy: -418.833 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.003 local terms energy: -161.162509 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -570.204695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.204695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463912 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.577 local terms energy: -153.836277 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -568.092134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.092134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.265292 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.136 local terms energy: -152.285256 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -566.213333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.213333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498031 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -167.311 Base-Backbone interact. energy: 1.009 local terms energy: -155.053537 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -551.726103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.726103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.206114 (E_RNA) where: Base-Base interactions energy: -389.035 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.011 local terms energy: -163.159939 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -550.415247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.415247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.592438 (E_RNA) where: Base-Base interactions energy: -388.392 where: short stacking energy: -149.249 Base-Backbone interact. energy: -0.031 local terms energy: -162.170118 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -531.771686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.771686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.399827 (E_RNA) where: Base-Base interactions energy: -389.748 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.010 local terms energy: -142.641259 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -526.983381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.983381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.597235 (E_RNA) where: Base-Base interactions energy: -378.787 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.124 local terms energy: -148.686678 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -520.510834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.510834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.967103 (E_RNA) where: Base-Base interactions energy: -375.233 where: short stacking energy: -147.234 Base-Backbone interact. energy: -0.632 local terms energy: -145.102115 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -504.909854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.909854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.598892 (E_RNA) where: Base-Base interactions energy: -364.331 where: short stacking energy: -143.828 Base-Backbone interact. energy: -0.051 local terms energy: -143.814217 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -588.718237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.718237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.805958 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -173.666 Base-Backbone interact. energy: -0.047 local terms energy: -163.648065 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -575.639286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.639286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.991545 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.009 local terms energy: -162.588975 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -567.046551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.046551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.234556 (E_RNA) where: Base-Base interactions energy: -406.255 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.871 local terms energy: -160.617078 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -561.136478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.136478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.017868 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.001 local terms energy: -157.009412 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -552.626303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.626303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.858978 (E_RNA) where: Base-Base interactions energy: -410.595 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.480 local terms energy: -141.783375 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -545.390166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.390166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.896713 (E_RNA) where: Base-Base interactions energy: -391.846 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.472 local terms energy: -153.578538 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -529.893934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.893934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.149415 (E_RNA) where: Base-Base interactions energy: -390.433 where: short stacking energy: -143.472 Base-Backbone interact. energy: -0.030 local terms energy: -139.686258 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -530.827392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.827392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.459655 (E_RNA) where: Base-Base interactions energy: -384.560 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.003 local terms energy: -146.896537 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -524.809561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.809561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.596238 (E_RNA) where: Base-Base interactions energy: -387.121 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.123 local terms energy: -139.032594 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -491.835509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.835509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.045363 (E_RNA) where: Base-Base interactions energy: -363.761 where: short stacking energy: -137.667 Base-Backbone interact. energy: -0.168 local terms energy: -128.115679 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -584.249298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.605880 (E_RNA) where: Base-Base interactions energy: -424.924 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.158 local terms energy: -159.743183 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -570.433801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.433801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.670857 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.077 local terms energy: -159.729421 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -569.352521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.352521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.538343 (E_RNA) where: Base-Base interactions energy: -409.766 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.003 local terms energy: -159.770036 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -568.124621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.661228 (E_RNA) where: Base-Base interactions energy: -414.305 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.008 local terms energy: -154.348440 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -554.250677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.250677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.862278 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.001 local terms energy: -159.993426 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -534.389367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.389367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.675925 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.283 local terms energy: -142.572437 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -541.433853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.433853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.148067 (E_RNA) where: Base-Base interactions energy: -390.672 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.019 local terms energy: -151.457366 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -533.177316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.177316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.741302 (E_RNA) where: Base-Base interactions energy: -372.237 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.004 local terms energy: -161.500445 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -514.999612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.999612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.370735 (E_RNA) where: Base-Base interactions energy: -383.268 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.281 local terms energy: -132.470631 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -498.971232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.971232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.398313 (E_RNA) where: Base-Base interactions energy: -366.041 where: short stacking energy: -137.779 Base-Backbone interact. energy: -0.074 local terms energy: -133.283314 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -580.385519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.385519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.612869 (E_RNA) where: Base-Base interactions energy: -414.785 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.008 local terms energy: -166.172067 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -567.167958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.167958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.445903 (E_RNA) where: Base-Base interactions energy: -415.624 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.241 local terms energy: -151.580175 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -567.754974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.754974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.130897 (E_RNA) where: Base-Base interactions energy: -413.686 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.017 local terms energy: -155.552133 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -561.002034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.002034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.139135 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.021 local terms energy: -152.658034 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -569.585497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.077423 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -173.741 Base-Backbone interact. energy: -0.016 local terms energy: -157.264625 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -536.140091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.140091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.415197 (E_RNA) where: Base-Base interactions energy: -390.574 where: short stacking energy: -145.789 Base-Backbone interact. energy: -0.044 local terms energy: -145.796591 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -545.865987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.133705 (E_RNA) where: Base-Base interactions energy: -401.296 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.164 local terms energy: -144.673763 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -540.330759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.330759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.863184 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.292 local terms energy: -153.818642 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -520.805805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.805805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.128840 (E_RNA) where: Base-Base interactions energy: -389.220 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.012 local terms energy: -135.385614 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -502.442141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.442141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.134386 (E_RNA) where: Base-Base interactions energy: -377.930 where: short stacking energy: -149.154 Base-Backbone interact. energy: -0.127 local terms energy: -125.076887 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -576.409242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.409242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.498685 (E_RNA) where: Base-Base interactions energy: -417.009 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.627 local terms energy: -158.963924 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -576.552312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.552312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.715783 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.003 local terms energy: -155.382609 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -568.425099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.425099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969700 (E_RNA) where: Base-Base interactions energy: -416.414 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.124 local terms energy: -152.950278 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -561.918676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.918676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.029005 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.009 local terms energy: -155.608833 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -548.538965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.538965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.058134 (E_RNA) where: Base-Base interactions energy: -404.173 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.289 local terms energy: -144.595839 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -545.178320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.178320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.786696 (E_RNA) where: Base-Base interactions energy: -395.700 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.042 local terms energy: -150.044772 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -552.688344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.688344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.041452 (E_RNA) where: Base-Base interactions energy: -408.295 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.234 local terms energy: -144.512675 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -530.984611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.984611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.576476 (E_RNA) where: Base-Base interactions energy: -388.713 where: short stacking energy: -155.528 Base-Backbone interact. energy: -1.355 local terms energy: -141.509399 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -539.109701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.109701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.546385 (E_RNA) where: Base-Base interactions energy: -383.478 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.833 local terms energy: -155.235759 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -517.331746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.331746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.682376 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.353 local terms energy: -138.454484 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -578.959870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.959870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.996006 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.002 local terms energy: -161.488868 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -569.772146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.772146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.082034 (E_RNA) where: Base-Base interactions energy: -402.631 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.280 local terms energy: -167.215409 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -568.045191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.045191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.353633 (E_RNA) where: Base-Base interactions energy: -406.428 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.043 local terms energy: -161.882682 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -557.800122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.800122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.597450 (E_RNA) where: Base-Base interactions energy: -410.227 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.019 local terms energy: -148.513945 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -541.828574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.828574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.314859 (E_RNA) where: Base-Base interactions energy: -401.444 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.091 local terms energy: -140.779748 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -549.784430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.784430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.054174 (E_RNA) where: Base-Base interactions energy: -407.608 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.870 local terms energy: -141.575513 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -535.336986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.336986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.676152 (E_RNA) where: Base-Base interactions energy: -394.003 where: short stacking energy: -156.776 Base-Backbone interact. energy: 1.194 local terms energy: -142.867264 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -539.974394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.974394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.540565 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.019 local terms energy: -145.438043 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -516.153165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.153165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.026155 (E_RNA) where: Base-Base interactions energy: -374.177 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.010 local terms energy: -142.839651 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -510.837791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.837791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.060332 (E_RNA) where: Base-Base interactions energy: -373.808 where: short stacking energy: -144.999 Base-Backbone interact. energy: -0.008 local terms energy: -137.379100 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -588.199232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.199232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.530773 (E_RNA) where: Base-Base interactions energy: -423.798 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.312 local terms energy: -164.421162 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -572.857349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.857349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.935315 (E_RNA) where: Base-Base interactions energy: -410.902 where: short stacking energy: -162.796 Base-Backbone interact. energy: 0.021 local terms energy: -162.053711 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -570.274592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.274592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804578 (E_RNA) where: Base-Base interactions energy: -414.599 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.077 local terms energy: -156.128287 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -562.753257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.753257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.977976 (E_RNA) where: Base-Base interactions energy: -414.787 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.126 local terms energy: -148.555725 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -560.161152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.161152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.634671 (E_RNA) where: Base-Base interactions energy: -409.783 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.005 local terms energy: -150.846321 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -539.922339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.922339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.507388 (E_RNA) where: Base-Base interactions energy: -388.538 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.105 local terms energy: -151.864481 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -539.865417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.865417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.046543 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.001 local terms energy: -140.630342 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -539.774857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.774857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.230165 (E_RNA) where: Base-Base interactions energy: -392.142 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.002 local terms energy: -148.087128 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -508.954662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.954662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.879469 (E_RNA) where: Base-Base interactions energy: -362.649 where: short stacking energy: -142.795 Base-Backbone interact. energy: -0.054 local terms energy: -149.176674 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -513.085252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.085252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.796482 (E_RNA) where: Base-Base interactions energy: -369.886 where: short stacking energy: -145.019 Base-Backbone interact. energy: -0.001 local terms energy: -143.908797 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -580.569190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.569190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.619307 (E_RNA) where: Base-Base interactions energy: -416.821 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.002 local terms energy: -165.419855 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -577.808309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.808309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.195389 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.004 local terms energy: -160.796889 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -561.630084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.630084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.654178 (E_RNA) where: Base-Base interactions energy: -415.889 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.005 local terms energy: -145.760429 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -551.121240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.121240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.389627 (E_RNA) where: Base-Base interactions energy: -400.291 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.301 local terms energy: -151.500818 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -559.857173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.229503 (E_RNA) where: Base-Base interactions energy: -415.022 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.005 local terms energy: -145.202252 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -534.517885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.517885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.066626 (E_RNA) where: Base-Base interactions energy: -386.821 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.419 local terms energy: -147.826602 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -534.229490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.229490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.440580 (E_RNA) where: Base-Base interactions energy: -394.939 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.089 local terms energy: -139.413052 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -532.043375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.043375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.283355 (E_RNA) where: Base-Base interactions energy: -393.490 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.000 local terms energy: -138.792762 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -516.756634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.756634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.347035 (E_RNA) where: Base-Base interactions energy: -374.061 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.486 local terms energy: -142.799740 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -491.497357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.497357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.954667 (E_RNA) where: Base-Base interactions energy: -370.047 where: short stacking energy: -138.465 Base-Backbone interact. energy: -0.167 local terms energy: -122.741174 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -584.940341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.940341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.019109 (E_RNA) where: Base-Base interactions energy: -424.085 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.065 local terms energy: -160.937791 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.079 (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: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -583.166798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.166798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.272228 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.884 local terms energy: -157.592826 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -558.690699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.690699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.785823 (E_RNA) where: Base-Base interactions energy: -402.744 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.204 local terms energy: -160.783769 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -546.773512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.997515 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.034 local terms energy: -142.865002 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -532.230499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.230499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.850076 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -152.359 Base-Backbone interact. energy: 0.075 local terms energy: -136.364720 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -539.335935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.335935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.552532 (E_RNA) where: Base-Base interactions energy: -393.075 where: short stacking energy: -153.002 Base-Backbone interact. energy: -0.008 local terms energy: -146.469561 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -529.444460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.444460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.011095 (E_RNA) where: Base-Base interactions energy: -394.266 where: short stacking energy: -150.605 Base-Backbone interact. energy: -0.004 local terms energy: -135.740349 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -521.491127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.491127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.665279 (E_RNA) where: Base-Base interactions energy: -378.974 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.401 local terms energy: -143.290610 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -514.937358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.937358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.339336 (E_RNA) where: Base-Base interactions energy: -374.093 where: short stacking energy: -143.259 Base-Backbone interact. energy: -0.207 local terms energy: -141.038720 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -501.168220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.168220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.506613 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -141.495 Base-Backbone interact. energy: -0.138 local terms energy: -120.669895 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -579.683200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.683200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.230999 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.080 local terms energy: -169.516416 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -579.944269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.944269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.092433 (E_RNA) where: Base-Base interactions energy: -414.200 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.013 local terms energy: -166.304947 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -568.483222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.483222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.680659 (E_RNA) where: Base-Base interactions energy: -407.668 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.124 local terms energy: -160.888694 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -544.052381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.052381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.248392 (E_RNA) where: Base-Base interactions energy: -391.546 where: short stacking energy: -152.293 Base-Backbone interact. energy: 0.104 local terms energy: -152.805946 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -551.430150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.430150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.539837 (E_RNA) where: Base-Base interactions energy: -402.344 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.003 local terms energy: -150.058172 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -544.476075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.476075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.951014 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.056 local terms energy: -143.995902 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -529.141373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.141373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.300812 (E_RNA) where: Base-Base interactions energy: -382.927 where: short stacking energy: -149.537 Base-Backbone interact. energy: -0.051 local terms energy: -146.322560 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -543.408185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.408185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.443907 (E_RNA) where: Base-Base interactions energy: -402.933 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.038 local terms energy: -140.472690 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -518.502683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.502683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.885671 (E_RNA) where: Base-Base interactions energy: -381.460 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.003 local terms energy: -137.422170 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -505.860745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.860745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.250502 (E_RNA) where: Base-Base interactions energy: -371.235 where: short stacking energy: -140.084 Base-Backbone interact. energy: -0.001 local terms energy: -135.015035 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -585.055211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.055211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.264400 (E_RNA) where: Base-Base interactions energy: -422.398 where: short stacking energy: -169.005 Base-Backbone interact. energy: 0.395 local terms energy: -163.261124 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -581.656018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.656018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.750101 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.051 local terms energy: -165.231589 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -572.865144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.865144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095165 (E_RNA) where: Base-Base interactions energy: -410.199 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.036 local terms energy: -162.859781 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -562.390050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.390050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.764168 (E_RNA) where: Base-Base interactions energy: -404.491 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.489 local terms energy: -157.783913 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -565.380281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.539097 (E_RNA) where: Base-Base interactions energy: -411.614 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.003 local terms energy: -153.922098 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -550.492488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.492488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.777880 (E_RNA) where: Base-Base interactions energy: -404.130 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.116 local terms energy: -146.531864 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -529.185004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.185004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.564244 (E_RNA) where: Base-Base interactions energy: -384.645 where: short stacking energy: -147.198 Base-Backbone interact. energy: 0.618 local terms energy: -145.537126 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -524.360215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.360215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.452319 (E_RNA) where: Base-Base interactions energy: -380.775 where: short stacking energy: -140.222 Base-Backbone interact. energy: -0.436 local terms energy: -143.241839 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -519.217657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.217657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.214986 (E_RNA) where: Base-Base interactions energy: -376.851 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.165 local terms energy: -143.199628 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -492.400618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.400618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.046978 (E_RNA) where: Base-Base interactions energy: -368.674 where: short stacking energy: -144.993 Base-Backbone interact. energy: -0.586 local terms energy: -123.786265 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -583.681933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.681933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.765699 (E_RNA) where: Base-Base interactions energy: -414.508 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.005 local terms energy: -169.252788 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -587.494959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.494959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.939921 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.010 local terms energy: -168.028315 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -572.364159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.364159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.625213 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.002 local terms energy: -160.765261 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -565.967744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.967744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.124292 (E_RNA) where: Base-Base interactions energy: -411.215 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.001 local terms energy: -155.479552 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -548.321139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.321139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.594328 (E_RNA) where: Base-Base interactions energy: -389.121 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.486 local terms energy: -158.987310 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -546.246735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.246735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.570922 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.002 local terms energy: -147.896987 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -537.702399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.702399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.152397 (E_RNA) where: Base-Base interactions energy: -390.385 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.656 local terms energy: -147.110773 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -525.252765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.252765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.361618 (E_RNA) where: Base-Base interactions energy: -375.670 where: short stacking energy: -144.383 Base-Backbone interact. energy: 0.447 local terms energy: -150.139029 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -513.582739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.582739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.704463 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.256 local terms energy: -131.709402 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -504.805710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.805710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.976671 (E_RNA) where: Base-Base interactions energy: -381.179 where: short stacking energy: -145.949 Base-Backbone interact. energy: -0.092 local terms energy: -123.705468 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -580.274569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.274569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.453918 (E_RNA) where: Base-Base interactions energy: -417.874 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.003 local terms energy: -162.577371 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -573.205162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.205162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.415286 (E_RNA) where: Base-Base interactions energy: -412.814 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.165 local terms energy: -163.292096 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.856 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -563.654084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.654084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.031916 (E_RNA) where: Base-Base interactions energy: -406.862 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.019 local terms energy: -157.460625 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.378 (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: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -553.837389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.837389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.315052 (E_RNA) where: Base-Base interactions energy: -410.772 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.007 local terms energy: -143.535707 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -562.349816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.349816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.638123 (E_RNA) where: Base-Base interactions energy: -413.813 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.001 local terms energy: -148.823641 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -544.152118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.152118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.345843 (E_RNA) where: Base-Base interactions energy: -402.302 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.008 local terms energy: -142.035221 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -529.899534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.899534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.111766 (E_RNA) where: Base-Base interactions energy: -401.323 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.003 local terms energy: -128.785983 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -532.466258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.466258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.719599 (E_RNA) where: Base-Base interactions energy: -386.844 where: short stacking energy: -147.342 Base-Backbone interact. energy: -0.005 local terms energy: -145.871297 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -488.782837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.782837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.416003 (E_RNA) where: Base-Base interactions energy: -370.686 where: short stacking energy: -148.405 Base-Backbone interact. energy: 0.421 local terms energy: -119.150442 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -514.814766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.814766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.641267 (E_RNA) where: Base-Base interactions energy: -376.533 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.176 local terms energy: -138.932616 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -579.808114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.808114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.137875 (E_RNA) where: Base-Base interactions energy: -412.760 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.046 local terms energy: -167.332278 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -586.066444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.066444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.242483 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.594 local terms energy: -164.111149 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -568.723860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.723860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.034108 (E_RNA) where: Base-Base interactions energy: -409.866 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.177 local terms energy: -159.255759 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -555.138617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.138617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.488444 (E_RNA) where: Base-Base interactions energy: -409.816 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.003 local terms energy: -145.669766 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -553.444154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.444154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.753596 (E_RNA) where: Base-Base interactions energy: -397.356 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.004 local terms energy: -156.393767 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -537.258082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.258082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.469581 (E_RNA) where: Base-Base interactions energy: -392.649 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.288 local terms energy: -144.532806 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -525.323709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.323709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.645406 (E_RNA) where: Base-Base interactions energy: -382.897 where: short stacking energy: -148.807 Base-Backbone interact. energy: -0.010 local terms energy: -142.738758 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -528.269639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.269639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.685881 (E_RNA) where: Base-Base interactions energy: -390.482 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.127 local terms energy: -139.262665 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -513.912546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.912546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.044918 (E_RNA) where: Base-Base interactions energy: -385.468 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.198 local terms energy: -128.378160 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -509.763361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.763361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.866405 (E_RNA) where: Base-Base interactions energy: -380.970 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.130 local terms energy: -128.765767 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -582.064061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.477309 (E_RNA) where: Base-Base interactions energy: -411.154 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.046 local terms energy: -171.277612 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -579.051539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.051539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.337491 (E_RNA) where: Base-Base interactions energy: -411.278 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.224 local terms energy: -167.835557 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -568.878106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.878106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.218611 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.576 local terms energy: -149.336280 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -573.540123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.540123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.220788 (E_RNA) where: Base-Base interactions energy: -409.935 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.016 local terms energy: -164.269868 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -545.299746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.299746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.952207 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.004 local terms energy: -149.952771 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -542.956575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.956575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.148342 (E_RNA) where: Base-Base interactions energy: -397.629 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.002 local terms energy: -145.700112 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.192 (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: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -520.756657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.756657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.544389 (E_RNA) where: Base-Base interactions energy: -387.306 where: short stacking energy: -151.481 Base-Backbone interact. energy: 0.130 local terms energy: -134.367973 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -532.568464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.568464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.845913 (E_RNA) where: Base-Base interactions energy: -396.356 where: short stacking energy: -157.413 Base-Backbone interact. energy: 1.209 local terms energy: -137.698710 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -533.367728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.367728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.682982 (E_RNA) where: Base-Base interactions energy: -398.920 where: short stacking energy: -159.375 Base-Backbone interact. energy: 0.907 local terms energy: -135.669726 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -521.705750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.705750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.988117 (E_RNA) where: Base-Base interactions energy: -392.188 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.561 local terms energy: -129.239038 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -582.619126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.619126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765073 (E_RNA) where: Base-Base interactions energy: -414.799 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.000 local terms energy: -167.966236 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -575.656274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.656274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.877486 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.160 local terms energy: -160.041776 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -572.281834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.281834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583845 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -167.512 Base-Backbone interact. energy: 2.017 local terms energy: -164.320328 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -565.068753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.068753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.512168 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -168.540 Base-Backbone interact. energy: 0.355 local terms energy: -155.719349 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -563.769294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.769294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.272730 (E_RNA) where: Base-Base interactions energy: -410.773 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.135 local terms energy: -153.364268 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -541.559920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.559920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.182989 (E_RNA) where: Base-Base interactions energy: -405.019 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.316 local terms energy: -138.375713 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -527.196386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.196386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.674435 (E_RNA) where: Base-Base interactions energy: -386.710 where: short stacking energy: -149.128 Base-Backbone interact. energy: -0.198 local terms energy: -140.766272 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -533.708656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.708656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.204419 (E_RNA) where: Base-Base interactions energy: -393.113 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.082 local terms energy: -141.009448 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -521.009542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.009542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.091998 (E_RNA) where: Base-Base interactions energy: -385.537 where: short stacking energy: -150.493 Base-Backbone interact. energy: -0.170 local terms energy: -135.384606 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -515.316824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.316824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.735499 (E_RNA) where: Base-Base interactions energy: -378.197 where: short stacking energy: -148.467 Base-Backbone interact. energy: -0.060 local terms energy: -137.478782 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -585.078489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.078489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.207164 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.001 local terms energy: -168.712546 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -573.203621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.203621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.428560 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.249 local terms energy: -158.880375 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -575.000846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.000846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183576 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.004 local terms energy: -160.050872 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -569.606509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.606509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963970 (E_RNA) where: Base-Base interactions energy: -412.967 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.017 local terms energy: -156.981255 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.357 (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: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -556.184548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.184548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.509853 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.323 local terms energy: -152.090788 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -550.819913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.819913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.169096 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -156.895 Base-Backbone interact. energy: 0.639 local terms energy: -149.416163 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -542.633663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.633663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.994117 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -157.827 Base-Backbone interact. energy: -0.001 local terms energy: -142.859317 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -542.045313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.045313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.303343 (E_RNA) where: Base-Base interactions energy: -401.817 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.408 local terms energy: -140.078190 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -533.080433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.080433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.229820 (E_RNA) where: Base-Base interactions energy: -386.661 where: short stacking energy: -153.293 Base-Backbone interact. energy: -0.281 local terms energy: -146.288303 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -500.104653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.104653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.633205 (E_RNA) where: Base-Base interactions energy: -373.873 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.123 local terms energy: -126.731434 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -589.805531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.805531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.135714 (E_RNA) where: Base-Base interactions energy: -426.014 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.003 local terms energy: -164.119084 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -576.067094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.067094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.392706 (E_RNA) where: Base-Base interactions energy: -413.027 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.017 local terms energy: -163.348373 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -571.578302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.578302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.729452 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.007 local terms energy: -155.568915 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -566.870385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.870385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.234432 (E_RNA) where: Base-Base interactions energy: -415.611 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.004 local terms energy: -151.618814 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -552.520607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.520607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.747213 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.420 local terms energy: -153.799399 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -542.718755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.718755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.827008 (E_RNA) where: Base-Base interactions energy: -401.266 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.001 local terms energy: -143.298465 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -545.638726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.638726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.777602 (E_RNA) where: Base-Base interactions energy: -404.712 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.053 local terms energy: -141.012488 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -523.672113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.672113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.878351 (E_RNA) where: Base-Base interactions energy: -388.289 where: short stacking energy: -152.322 Base-Backbone interact. energy: 0.049 local terms energy: -135.637962 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -512.657526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.657526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.357213 (E_RNA) where: Base-Base interactions energy: -380.909 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.002 local terms energy: -132.446592 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -497.464883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.464883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.703216 (E_RNA) where: Base-Base interactions energy: -368.169 where: short stacking energy: -142.551 Base-Backbone interact. energy: -0.004 local terms energy: -129.529565 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -581.580282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.580282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.825158 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.001 local terms energy: -158.150707 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -580.793371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.793371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.939275 (E_RNA) where: Base-Base interactions energy: -425.931 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.009 local terms energy: -154.998627 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -576.331152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.331152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.735900 (E_RNA) where: Base-Base interactions energy: -411.364 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.003 local terms energy: -165.368563 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -564.338389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.338389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.832692 (E_RNA) where: Base-Base interactions energy: -407.703 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.819 local terms energy: -156.310822 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -550.467894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.467894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.809485 (E_RNA) where: Base-Base interactions energy: -397.306 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.005 local terms energy: -154.881430 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -563.548501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.548501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.828777 (E_RNA) where: Base-Base interactions energy: -403.587 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.000 local terms energy: -160.240932 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -539.822521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.822521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.340827 (E_RNA) where: Base-Base interactions energy: -401.810 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.168 local terms energy: -138.362653 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -522.075150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.075150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.715354 (E_RNA) where: Base-Base interactions energy: -379.627 where: short stacking energy: -145.861 Base-Backbone interact. energy: -0.175 local terms energy: -142.913220 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -486.694349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.694349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.323644 (E_RNA) where: Base-Base interactions energy: -363.639 where: short stacking energy: -132.384 Base-Backbone interact. energy: -0.021 local terms energy: -123.663755 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -497.094102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.094102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.323345 (E_RNA) where: Base-Base interactions energy: -365.870 where: short stacking energy: -137.870 Base-Backbone interact. energy: -0.217 local terms energy: -131.236030 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -577.040225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.040225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.347148 (E_RNA) where: Base-Base interactions energy: -418.062 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.322 local terms energy: -159.774537 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -584.868700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.868700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.031190 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.576 local terms energy: -170.080495 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -574.485676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.596716 (E_RNA) where: Base-Base interactions energy: -419.419 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.000 local terms energy: -155.177403 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -563.255552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.255552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.540012 (E_RNA) where: Base-Base interactions energy: -403.126 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.001 local terms energy: -160.413717 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -542.048724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.048724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.613944 (E_RNA) where: Base-Base interactions energy: -385.734 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.024 local terms energy: -156.856068 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -550.384565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.384565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.672191 (E_RNA) where: Base-Base interactions energy: -399.085 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.004 local terms energy: -151.582861 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -556.723580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.723580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.213190 (E_RNA) where: Base-Base interactions energy: -405.416 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.001 local terms energy: -151.796263 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -538.040501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.040501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.158949 (E_RNA) where: Base-Base interactions energy: -388.981 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.003 local terms energy: -150.174540 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -506.484333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.484333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.464172 (E_RNA) where: Base-Base interactions energy: -370.177 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.016 local terms energy: -137.271126 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -518.518360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.518360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.896238 (E_RNA) where: Base-Base interactions energy: -382.762 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.101 local terms energy: -136.033724 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -579.052076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.052076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.244031 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.001 local terms energy: -164.718642 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -567.457539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.457539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.471510 (E_RNA) where: Base-Base interactions energy: -404.919 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.114 local terms energy: -162.438734 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -571.342110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.342110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.587420 (E_RNA) where: Base-Base interactions energy: -410.934 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.001 local terms energy: -160.652153 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -561.575183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.575183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.878810 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.024 local terms energy: -145.409114 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -549.810886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.810886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.925236 (E_RNA) where: Base-Base interactions energy: -406.929 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.595 local terms energy: -144.379633 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -544.822009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.822009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.964379 (E_RNA) where: Base-Base interactions energy: -396.207 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.218 local terms energy: -148.539557 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -530.111381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.111381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.604149 (E_RNA) where: Base-Base interactions energy: -390.249 where: short stacking energy: -148.765 Base-Backbone interact. energy: -0.001 local terms energy: -140.353883 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -533.101952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.101952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.329695 (E_RNA) where: Base-Base interactions energy: -397.490 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.002 local terms energy: -135.837628 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -518.706428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.706428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.582140 (E_RNA) where: Base-Base interactions energy: -383.773 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.125 local terms energy: -135.684016 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -512.692299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.692299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.169602 (E_RNA) where: Base-Base interactions energy: -381.948 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.473 local terms energy: -130.748804 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -579.239468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.239468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.532598 (E_RNA) where: Base-Base interactions energy: -420.245 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.029 local terms energy: -160.040441 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -583.829046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.829046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.095185 (E_RNA) where: Base-Base interactions energy: -416.009 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.242 local terms energy: -167.900935 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -575.676434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.676434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.954951 (E_RNA) where: Base-Base interactions energy: -410.544 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.059 local terms energy: -165.351765 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -553.192074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.192074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.955060 (E_RNA) where: Base-Base interactions energy: -396.934 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.157 local terms energy: -157.188936 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -552.212982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.212982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534310 (E_RNA) where: Base-Base interactions energy: -401.121 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.021 local terms energy: -151.391897 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -530.402857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.402857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.679794 (E_RNA) where: Base-Base interactions energy: -388.636 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.819 local terms energy: -141.246487 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -536.908638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.908638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.114863 (E_RNA) where: Base-Base interactions energy: -392.952 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.262 local terms energy: -143.900700 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -541.910868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.910868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.383733 (E_RNA) where: Base-Base interactions energy: -395.242 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.002 local terms energy: -147.139712 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -511.819558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.819558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.238325 (E_RNA) where: Base-Base interactions energy: -375.682 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.004 local terms energy: -136.552643 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -522.426972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.426972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.831178 (E_RNA) where: Base-Base interactions energy: -378.914 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.002 local terms energy: -143.915206 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -588.406733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.406733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577689 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.067 local terms energy: -164.850288 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -574.550478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.550478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.872284 (E_RNA) where: Base-Base interactions energy: -422.327 where: short stacking energy: -168.480 Base-Backbone interact. energy: -0.296 local terms energy: -152.249992 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -567.206810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.206810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.409379 (E_RNA) where: Base-Base interactions energy: -406.806 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.280 local terms energy: -160.323754 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -561.494080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.494080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876685 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.062 local terms energy: -156.099358 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -566.423679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.423679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.545982 (E_RNA) where: Base-Base interactions energy: -402.015 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.242 local terms energy: -164.288491 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -536.549748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.549748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.122133 (E_RNA) where: Base-Base interactions energy: -394.504 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.810 local terms energy: -141.808594 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -530.075743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.075743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.723195 (E_RNA) where: Base-Base interactions energy: -390.677 where: short stacking energy: -152.471 Base-Backbone interact. energy: -0.038 local terms energy: -140.008236 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -535.845228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.845228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.116262 (E_RNA) where: Base-Base interactions energy: -395.499 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.027 local terms energy: -140.589946 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -513.037545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.037545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.386212 (E_RNA) where: Base-Base interactions energy: -372.355 where: short stacking energy: -144.006 Base-Backbone interact. energy: -0.175 local terms energy: -141.336319 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -476.387733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.387733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.174858 (E_RNA) where: Base-Base interactions energy: -355.204 where: short stacking energy: -129.667 Base-Backbone interact. energy: -0.028 local terms energy: -121.942647 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -590.307972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.307972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.534774 (E_RNA) where: Base-Base interactions energy: -418.396 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.002 local terms energy: -172.136658 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -572.668708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.668708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.840540 (E_RNA) where: Base-Base interactions energy: -416.090 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.016 local terms energy: -157.173084 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -568.178268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.178268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.262468 (E_RNA) where: Base-Base interactions energy: -406.471 where: short stacking energy: -160.162 Base-Backbone interact. energy: -1.019 local terms energy: -160.772341 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -554.705623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.705623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.052764 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.131 local terms energy: -143.603953 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -548.912953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.912953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.595847 (E_RNA) where: Base-Base interactions energy: -401.985 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.003 local terms energy: -147.607540 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -545.756965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.756965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.261382 (E_RNA) where: Base-Base interactions energy: -395.653 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.286 local terms energy: -150.322918 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -524.836867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.836867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.889567 (E_RNA) where: Base-Base interactions energy: -386.759 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.382 local terms energy: -138.749270 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -547.320297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.320297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.499129 (E_RNA) where: Base-Base interactions energy: -398.202 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.865 local terms energy: -148.431534 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -516.801680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.801680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.986530 (E_RNA) where: Base-Base interactions energy: -380.355 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.007 local terms energy: -136.624045 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -508.358365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.358365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.941707 (E_RNA) where: Base-Base interactions energy: -380.442 where: short stacking energy: -145.231 Base-Backbone interact. energy: 0.437 local terms energy: -128.937310 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -585.333745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.333745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.506205 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.041 local terms energy: -157.194625 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -577.219990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.219990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.461866 (E_RNA) where: Base-Base interactions energy: -405.490 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.282 local terms energy: -171.689154 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -568.814839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.983080 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.011 local terms energy: -155.786151 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -558.933736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.933736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.147837 (E_RNA) where: Base-Base interactions energy: -405.353 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.151 local terms energy: -153.643805 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -549.566826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.566826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.251458 (E_RNA) where: Base-Base interactions energy: -402.455 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.657 local terms energy: -147.139072 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -553.590982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.590982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720114 (E_RNA) where: Base-Base interactions energy: -404.010 where: short stacking energy: -153.315 Base-Backbone interact. energy: 0.605 local terms energy: -150.315588 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -540.136062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.136062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.506812 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.059 local terms energy: -138.926122 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -527.311973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.311973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.738903 (E_RNA) where: Base-Base interactions energy: -388.405 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.009 local terms energy: -139.324597 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -532.287443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.287443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.756514 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.171 local terms energy: -136.505659 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -506.027774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.027774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.593972 (E_RNA) where: Base-Base interactions energy: -372.019 where: short stacking energy: -138.640 Base-Backbone interact. energy: -0.027 local terms energy: -134.547461 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -572.995690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.995690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.222346 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.041 local terms energy: -160.642047 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -571.096803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.096803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.195588 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.544 local terms energy: -164.437391 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -570.091635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.091635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.375082 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.104 local terms energy: -157.599189 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.283 (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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -550.261135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.261135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.502929 (E_RNA) where: Base-Base interactions energy: -399.687 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.401 local terms energy: -150.414380 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -553.983565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.983565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.333129 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -161.198 Base-Backbone interact. energy: 0.035 local terms energy: -158.764631 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -544.811067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.811067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.399473 (E_RNA) where: Base-Base interactions energy: -394.087 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.049 local terms energy: -151.280549 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.588 (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: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -535.497127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.497127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.040910 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.049 local terms energy: -142.180136 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -534.166317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.166317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.229392 (E_RNA) where: Base-Base interactions energy: -396.790 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.354 local terms energy: -137.085196 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -541.312414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.312414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.546795 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.031 local terms energy: -149.952604 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -517.326171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.326171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.621549 (E_RNA) where: Base-Base interactions energy: -380.035 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.041 local terms energy: -137.545696 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -581.538109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.538109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.911149 (E_RNA) where: Base-Base interactions energy: -416.234 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.079 local terms energy: -165.598345 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -574.441719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.441719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.782611 (E_RNA) where: Base-Base interactions energy: -411.481 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.049 local terms energy: -163.252667 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -558.939414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.939414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.189987 (E_RNA) where: Base-Base interactions energy: -395.737 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.399 local terms energy: -163.054318 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -555.704345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.704345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.872146 (E_RNA) where: Base-Base interactions energy: -403.104 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.012 local terms energy: -152.755556 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -560.908733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.908733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.056140 (E_RNA) where: Base-Base interactions energy: -407.553 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.009 local terms energy: -153.494757 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -548.966977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.966977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.329372 (E_RNA) where: Base-Base interactions energy: -405.396 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.178 local terms energy: -143.878335 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -533.077122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.077122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237133 (E_RNA) where: Base-Base interactions energy: -390.342 where: short stacking energy: -146.484 Base-Backbone interact. energy: -0.022 local terms energy: -142.872710 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -540.008328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.008328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.084478 (E_RNA) where: Base-Base interactions energy: -393.490 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.405 local terms energy: -146.190331 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -517.498924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.498924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.638712 (E_RNA) where: Base-Base interactions energy: -370.867 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.008 local terms energy: -146.763775 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -502.396432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.396432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.565626 (E_RNA) where: Base-Base interactions energy: -380.691 where: short stacking energy: -140.612 Base-Backbone interact. energy: -0.007 local terms energy: -122.776906 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -572.225440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.225440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440119 (E_RNA) where: Base-Base interactions energy: -409.439 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.343 local terms energy: -162.657853 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -574.206454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.206454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.439304 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.001 local terms energy: -162.060533 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -570.588483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.588483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.916213 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.005 local terms energy: -156.814777 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -555.690840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.690840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.147390 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.013 local terms energy: -154.665575 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -555.691420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.691420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080466 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.016 local terms energy: -155.175559 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -543.450433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.450433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.601337 (E_RNA) where: Base-Base interactions energy: -400.223 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.001 local terms energy: -143.377463 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -542.912857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.912857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.298035 (E_RNA) where: Base-Base interactions energy: -400.154 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.420 local terms energy: -142.724269 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -519.309357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.309357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.584079 (E_RNA) where: Base-Base interactions energy: -383.293 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.820 local terms energy: -135.471631 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -509.348204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.348204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.599254 (E_RNA) where: Base-Base interactions energy: -366.445 where: short stacking energy: -139.937 Base-Backbone interact. energy: -0.092 local terms energy: -143.062299 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -528.936804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.936804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.211327 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.215 local terms energy: -132.131008 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -589.083815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.083815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.807054 (E_RNA) where: Base-Base interactions energy: -420.518 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.002 local terms energy: -169.286764 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -571.915904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.915904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.015627 (E_RNA) where: Base-Base interactions energy: -415.664 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.150 local terms energy: -156.201197 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -563.925114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.925114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.315731 (E_RNA) where: Base-Base interactions energy: -416.926 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.043 local terms energy: -147.426405 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -560.736416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.736416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.196949 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.876 local terms energy: -147.621858 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -548.762814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.762814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.200057 (E_RNA) where: Base-Base interactions energy: -396.263 where: short stacking energy: -152.890 Base-Backbone interact. energy: -0.180 local terms energy: -152.756502 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -532.728577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.728577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.895426 (E_RNA) where: Base-Base interactions energy: -389.175 where: short stacking energy: -150.644 Base-Backbone interact. energy: -0.427 local terms energy: -143.293379 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -534.702281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.702281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.429066 (E_RNA) where: Base-Base interactions energy: -388.604 where: short stacking energy: -146.432 Base-Backbone interact. energy: -0.021 local terms energy: -146.804257 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -538.044905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.044905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.465679 (E_RNA) where: Base-Base interactions energy: -392.739 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.007 local terms energy: -145.719618 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -530.081017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.081017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.672027 (E_RNA) where: Base-Base interactions energy: -376.660 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.116 local terms energy: -155.896270 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -513.021652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.021652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.317640 (E_RNA) where: Base-Base interactions energy: -389.476 where: short stacking energy: -148.257 Base-Backbone interact. energy: -0.016 local terms energy: -123.825366 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -576.249322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.249322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.624134 (E_RNA) where: Base-Base interactions energy: -413.024 where: short stacking energy: -163.169 Base-Backbone interact. energy: 0.960 local terms energy: -164.757599 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -582.389022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.389022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433402 (E_RNA) where: Base-Base interactions energy: -413.587 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.420 local terms energy: -168.426250 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -566.974328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.331145 (E_RNA) where: Base-Base interactions energy: -411.312 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.013 local terms energy: -156.006841 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -573.155887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.155887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603953 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.001 local terms energy: -168.885968 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -558.655688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.655688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.854378 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.633 local terms energy: -153.501435 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -542.757331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.757331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.037443 (E_RNA) where: Base-Base interactions energy: -395.309 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.032 local terms energy: -147.696451 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -530.996426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.996426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.104211 (E_RNA) where: Base-Base interactions energy: -379.427 where: short stacking energy: -141.372 Base-Backbone interact. energy: -0.026 local terms energy: -151.651598 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -528.123086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.123086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.353807 (E_RNA) where: Base-Base interactions energy: -399.734 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.342 local terms energy: -128.277865 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -527.743758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.743758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.917655 (E_RNA) where: Base-Base interactions energy: -382.165 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.811 local terms energy: -144.941525 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -509.615076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.615076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.091066 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.217 local terms energy: -126.918101 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -575.798238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.798238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.999643 (E_RNA) where: Base-Base interactions energy: -414.771 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.001 local terms energy: -161.227873 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -569.653581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.653581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.242390 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.594 local terms energy: -161.162429 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.589 (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: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -570.305771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.305771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.570893 (E_RNA) where: Base-Base interactions energy: -413.519 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.065 local terms energy: -156.986790 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -550.636519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.636519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.909623 (E_RNA) where: Base-Base interactions energy: -398.387 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.025 local terms energy: -152.497905 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -554.848548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.848548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.104665 (E_RNA) where: Base-Base interactions energy: -401.790 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.000 local terms energy: -153.314375 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -545.830273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.830273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.569764 (E_RNA) where: Base-Base interactions energy: -392.070 where: short stacking energy: -157.407 Base-Backbone interact. energy: -0.591 local terms energy: -153.908387 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -543.697334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.697334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.953410 (E_RNA) where: Base-Base interactions energy: -395.062 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.001 local terms energy: -148.889907 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -536.962554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.962554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.620893 (E_RNA) where: Base-Base interactions energy: -388.563 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.290 local terms energy: -148.767847 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -524.479957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.479957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.001161 (E_RNA) where: Base-Base interactions energy: -382.412 where: short stacking energy: -144.043 Base-Backbone interact. energy: -0.689 local terms energy: -141.900432 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -503.838011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.838011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.419724 (E_RNA) where: Base-Base interactions energy: -371.801 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.014 local terms energy: -134.916732 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -581.624816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.624816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.082260 (E_RNA) where: Base-Base interactions energy: -416.588 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.003 local terms energy: -165.491413 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -577.539154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.539154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.724983 (E_RNA) where: Base-Base interactions energy: -423.351 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.239 local terms energy: -154.134841 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -576.671603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.874927 (E_RNA) where: Base-Base interactions energy: -412.179 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.000 local terms energy: -164.695111 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -562.189666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.189666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.358493 (E_RNA) where: Base-Base interactions energy: -406.970 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.283 local terms energy: -155.104593 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -538.479373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.479373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.802845 (E_RNA) where: Base-Base interactions energy: -395.048 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.362 local terms energy: -143.392549 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -542.603299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.603299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.969693 (E_RNA) where: Base-Base interactions energy: -388.088 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.132 local terms energy: -154.749229 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -531.261214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.261214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.866021 (E_RNA) where: Base-Base interactions energy: -391.937 where: short stacking energy: -151.407 Base-Backbone interact. energy: -0.224 local terms energy: -139.704824 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -524.566615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.566615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.025770 (E_RNA) where: Base-Base interactions energy: -377.452 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.002 local terms energy: -147.572282 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -528.858232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.858232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.388522 (E_RNA) where: Base-Base interactions energy: -382.476 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.309 local terms energy: -146.603466 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -513.080252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.080252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.366156 (E_RNA) where: Base-Base interactions energy: -378.395 where: short stacking energy: -147.105 Base-Backbone interact. energy: -0.004 local terms energy: -134.967629 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -588.494514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.691753 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.282 local terms energy: -169.066088 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -582.224835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.224835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662054 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.608 local terms energy: -169.708337 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -571.808105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.299273 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.001 local terms energy: -160.599043 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -576.026189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.026189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.439188 (E_RNA) where: Base-Base interactions energy: -418.378 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.576 local terms energy: -157.484759 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -561.264891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.264891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.568447 (E_RNA) where: Base-Base interactions energy: -410.365 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.011 local terms energy: -151.192357 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -547.682266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.682266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.869118 (E_RNA) where: Base-Base interactions energy: -402.181 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.642 local terms energy: -145.045946 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -528.083796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.083796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.375469 (E_RNA) where: Base-Base interactions energy: -384.744 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.001 local terms energy: -143.630039 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -521.549506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.549506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.977441 (E_RNA) where: Base-Base interactions energy: -380.738 where: short stacking energy: -147.597 Base-Backbone interact. energy: -0.317 local terms energy: -140.921915 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -520.169271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.169271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.550443 (E_RNA) where: Base-Base interactions energy: -383.033 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.004 local terms energy: -137.513638 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -513.113646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.113646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.592501 (E_RNA) where: Base-Base interactions energy: -375.080 where: short stacking energy: -141.486 Base-Backbone interact. energy: -0.112 local terms energy: -138.760223 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -577.581026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.581026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.060695 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.001 local terms energy: -162.199899 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -579.598095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.598095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.035608 (E_RNA) where: Base-Base interactions energy: -419.767 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.043 local terms energy: -160.225199 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -570.078268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.078268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.358409 (E_RNA) where: Base-Base interactions energy: -413.438 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.003 local terms energy: -156.916703 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -565.165003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.165003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279472 (E_RNA) where: Base-Base interactions energy: -420.221 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.001 local terms energy: -145.057375 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -553.467960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.467960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.874053 (E_RNA) where: Base-Base interactions energy: -410.870 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.069 local terms energy: -142.934560 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -540.757776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.757776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.897035 (E_RNA) where: Base-Base interactions energy: -405.158 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.063 local terms energy: -135.676439 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -540.345272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.345272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.071792 (E_RNA) where: Base-Base interactions energy: -383.652 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.216 local terms energy: -157.202932 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -527.675942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.675942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.096253 (E_RNA) where: Base-Base interactions energy: -386.131 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.152 local terms energy: -141.813853 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -509.188320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.188320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.518397 (E_RNA) where: Base-Base interactions energy: -371.065 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.193 local terms energy: -138.260117 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -523.423865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.423865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.638634 (E_RNA) where: Base-Base interactions energy: -380.662 where: short stacking energy: -147.965 Base-Backbone interact. energy: -0.099 local terms energy: -145.545616 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.669 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -582.555626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.555626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.590497 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -174.314 Base-Backbone interact. energy: -0.706 local terms energy: -155.492600 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -575.968780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.968780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317492 (E_RNA) where: Base-Base interactions energy: -421.376 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.007 local terms energy: -155.153591 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -569.033061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.033061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185032 (E_RNA) where: Base-Base interactions energy: -412.796 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.001 local terms energy: -156.388439 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -564.101590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.101590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.388320 (E_RNA) where: Base-Base interactions energy: -411.125 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.008 local terms energy: -153.255702 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -554.626131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.626131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.059822 (E_RNA) where: Base-Base interactions energy: -404.685 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.159 local terms energy: -150.215230 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -536.922099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.922099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.168274 (E_RNA) where: Base-Base interactions energy: -397.187 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.122 local terms energy: -139.859311 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -531.410983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.410983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.927852 (E_RNA) where: Base-Base interactions energy: -398.784 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.006 local terms energy: -133.138193 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -521.769902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.769902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.993094 (E_RNA) where: Base-Base interactions energy: -387.913 where: short stacking energy: -153.493 Base-Backbone interact. energy: 2.645 local terms energy: -136.724747 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -518.493148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.493148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.782543 (E_RNA) where: Base-Base interactions energy: -372.766 where: short stacking energy: -148.798 Base-Backbone interact. energy: -0.281 local terms energy: -146.880837 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -513.560893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.560893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.010556 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.002 local terms energy: -126.621523 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -584.102392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.102392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.173075 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.180 local terms energy: -162.609328 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -575.962328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.962328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.311153 (E_RNA) where: Base-Base interactions energy: -413.280 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.001 local terms energy: -163.098711 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -564.448431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.448431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.642802 (E_RNA) where: Base-Base interactions energy: -398.327 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.124 local terms energy: -166.191480 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -550.900688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.900688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.414616 (E_RNA) where: Base-Base interactions energy: -402.746 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.035 local terms energy: -148.633980 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -557.822675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.822675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.282832 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.502 local terms energy: -156.671831 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -547.287488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.287488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.524616 (E_RNA) where: Base-Base interactions energy: -398.835 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.005 local terms energy: -148.773751 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -531.057999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.057999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.499986 (E_RNA) where: Base-Base interactions energy: -382.448 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.011 local terms energy: -149.041779 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -532.076790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.076790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.600081 (E_RNA) where: Base-Base interactions energy: -385.676 where: short stacking energy: -150.221 Base-Backbone interact. energy: -0.011 local terms energy: -146.913523 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -522.829851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.829851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.302201 (E_RNA) where: Base-Base interactions energy: -377.523 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.005 local terms energy: -145.774228 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -512.660222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.660222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.207358 (E_RNA) where: Base-Base interactions energy: -370.506 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.007 local terms energy: -142.693765 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -581.931202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.931202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016648 (E_RNA) where: Base-Base interactions energy: -418.434 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.002 local terms energy: -163.580462 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -576.680403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.680403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.885156 (E_RNA) where: Base-Base interactions energy: -418.506 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.001 local terms energy: -158.466931 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -565.782293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.782293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.983325 (E_RNA) where: Base-Base interactions energy: -405.703 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.049 local terms energy: -160.231056 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -568.696523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785868 (E_RNA) where: Base-Base interactions energy: -410.727 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.042 local terms energy: -158.017176 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -553.566604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.566604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.872053 (E_RNA) where: Base-Base interactions energy: -410.970 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.001 local terms energy: -142.900775 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -539.979692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.979692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.624288 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.172 local terms energy: -144.099887 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -528.015514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.015514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.490591 (E_RNA) where: Base-Base interactions energy: -385.414 where: short stacking energy: -153.865 Base-Backbone interact. energy: -0.001 local terms energy: -143.075782 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -529.422706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.422706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.048011 (E_RNA) where: Base-Base interactions energy: -389.763 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.001 local terms energy: -140.284293 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -519.932591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.932591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.106830 (E_RNA) where: Base-Base interactions energy: -384.219 where: short stacking energy: -148.159 Base-Backbone interact. energy: -0.052 local terms energy: -135.836071 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -516.716530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.716530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.218649 (E_RNA) where: Base-Base interactions energy: -393.136 where: short stacking energy: -154.522 Base-Backbone interact. energy: -1.042 local terms energy: -123.574676 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.502 (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: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -583.276861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.276861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.400915 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.006 local terms energy: -165.401345 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -579.057707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.057707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.223450 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.740 local terms energy: -160.707671 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -571.426481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.426481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.035048 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.014 local terms energy: -162.408488 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -561.363381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.363381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.613705 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.239 local terms energy: -155.655743 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -560.203023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.203023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560120 (E_RNA) where: Base-Base interactions energy: -408.081 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.241 local terms energy: -152.237523 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -548.682360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.682360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.805263 (E_RNA) where: Base-Base interactions energy: -389.412 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.001 local terms energy: -159.391929 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -536.123228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.123228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.366117 (E_RNA) where: Base-Base interactions energy: -389.819 where: short stacking energy: -150.737 Base-Backbone interact. energy: -0.008 local terms energy: -146.538994 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -516.997016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.997016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.309463 (E_RNA) where: Base-Base interactions energy: -376.832 where: short stacking energy: -146.416 Base-Backbone interact. energy: -0.002 local terms energy: -140.475233 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -534.074562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.074562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.778665 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.279 local terms energy: -131.890749 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -503.732971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.732971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.464358 (E_RNA) where: Base-Base interactions energy: -370.977 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.589 local terms energy: -134.029876 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -581.284816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.284816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.549020 (E_RNA) where: Base-Base interactions energy: -420.581 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.248 local terms energy: -160.719226 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -576.817619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.817619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.056258 (E_RNA) where: Base-Base interactions energy: -415.238 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.012 local terms energy: -161.805799 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -563.759355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.759355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.763440 (E_RNA) where: Base-Base interactions energy: -418.263 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.044 local terms energy: -145.456498 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.004 (S_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: 226 Temperature: 1.050000 Total energy: -573.838606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.838606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.993036 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.006 local terms energy: -157.530683 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -549.920886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.920886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.226898 (E_RNA) where: Base-Base interactions energy: -388.776 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.023 local terms energy: -161.854619 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -555.672550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.672550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.846006 (E_RNA) where: Base-Base interactions energy: -403.167 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.248 local terms energy: -152.430535 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -527.506631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.506631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.466162 (E_RNA) where: Base-Base interactions energy: -388.869 where: short stacking energy: -147.303 Base-Backbone interact. energy: -0.127 local terms energy: -139.470808 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -517.080282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.080282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.702095 (E_RNA) where: Base-Base interactions energy: -377.380 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.008 local terms energy: -140.314588 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -526.474917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.474917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.765151 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.197 local terms energy: -137.875606 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -489.548121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.548121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.964888 (E_RNA) where: Base-Base interactions energy: -373.318 where: short stacking energy: -143.870 Base-Backbone interact. energy: -0.895 local terms energy: -117.590917 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -585.462252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.462252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.805824 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -174.847 Base-Backbone interact. energy: -0.003 local terms energy: -166.740165 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -574.402000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.402000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.749365 (E_RNA) where: Base-Base interactions energy: -409.336 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.084 local terms energy: -165.985922 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -583.071610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.071610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.460235 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.216 local terms energy: -172.282314 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -559.693301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.693301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.258679 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.126 local terms energy: -156.579236 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -551.130046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.130046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.211829 (E_RNA) where: Base-Base interactions energy: -397.415 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.003 local terms energy: -153.793741 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -539.276207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.276207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.708706 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -152.918 Base-Backbone interact. energy: -0.007 local terms energy: -144.209504 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -540.219633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.219633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.511882 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.124 local terms energy: -145.507158 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -520.139288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.139288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.399317 (E_RNA) where: Base-Base interactions energy: -378.859 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.424 local terms energy: -141.718397 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -522.562951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.562951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.314263 (E_RNA) where: Base-Base interactions energy: -381.271 where: short stacking energy: -155.415 Base-Backbone interact. energy: 0.395 local terms energy: -143.437985 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 1.751 (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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -497.700616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.700616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.305841 (E_RNA) where: Base-Base interactions energy: -363.992 where: short stacking energy: -142.172 Base-Backbone interact. energy: 0.168 local terms energy: -134.481688 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -579.400519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.400519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.577676 (E_RNA) where: Base-Base interactions energy: -419.571 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.158 local terms energy: -160.163720 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -577.653688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.653688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.776495 (E_RNA) where: Base-Base interactions energy: -418.043 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.002 local terms energy: -159.731162 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -567.863283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.863283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.051185 (E_RNA) where: Base-Base interactions energy: -410.594 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.468 local terms energy: -156.989964 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -551.720684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.720684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.181400 (E_RNA) where: Base-Base interactions energy: -403.303 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.004 local terms energy: -148.874296 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -538.608566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.608566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.146669 (E_RNA) where: Base-Base interactions energy: -396.429 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.001 local terms energy: -142.716850 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -560.009860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.009860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.596120 (E_RNA) where: Base-Base interactions energy: -407.373 where: short stacking energy: -159.175 Base-Backbone interact. energy: 0.761 local terms energy: -153.984540 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -546.989512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.464773 (E_RNA) where: Base-Base interactions energy: -389.401 where: short stacking energy: -148.440 Base-Backbone interact. energy: -0.354 local terms energy: -157.709036 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -513.499737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.499737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.992319 (E_RNA) where: Base-Base interactions energy: -388.035 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.005 local terms energy: -125.952143 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -533.829746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.829746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.015939 (E_RNA) where: Base-Base interactions energy: -407.451 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.044 local terms energy: -131.035630 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -520.209641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.209641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.945864 (E_RNA) where: Base-Base interactions energy: -378.105 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.016 local terms energy: -142.825441 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -586.470166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.470166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.700838 (E_RNA) where: Base-Base interactions energy: -416.024 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.001 local terms energy: -170.676174 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -580.875423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.875423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.270148 (E_RNA) where: Base-Base interactions energy: -411.510 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.453 local terms energy: -169.307537 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -561.832863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.832863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.899404 (E_RNA) where: Base-Base interactions energy: -410.556 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.011 local terms energy: -151.332159 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -560.193460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.193460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.556269 (E_RNA) where: Base-Base interactions energy: -402.168 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.005 local terms energy: -158.382821 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -531.986601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.986601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.299627 (E_RNA) where: Base-Base interactions energy: -389.025 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.064 local terms energy: -143.210792 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -556.978975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.978975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.391658 (E_RNA) where: Base-Base interactions energy: -398.744 where: short stacking energy: -163.720 Base-Backbone interact. energy: 0.099 local terms energy: -158.747566 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -531.434586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.434586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.700901 (E_RNA) where: Base-Base interactions energy: -391.816 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.126 local terms energy: -139.759356 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -537.614112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.614112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.106970 (E_RNA) where: Base-Base interactions energy: -392.390 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.296 local terms energy: -146.297146 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -517.389882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.389882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.648273 (E_RNA) where: Base-Base interactions energy: -381.849 where: short stacking energy: -146.401 Base-Backbone interact. energy: -0.123 local terms energy: -135.675703 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -507.739805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.739805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.205643 (E_RNA) where: Base-Base interactions energy: -375.890 where: short stacking energy: -143.769 Base-Backbone interact. energy: -0.415 local terms energy: -131.901120 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -587.354042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.354042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.534085 (E_RNA) where: Base-Base interactions energy: -425.347 where: short stacking energy: -173.239 Base-Backbone interact. energy: -0.003 local terms energy: -162.474300 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -576.032412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.032412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.160349 (E_RNA) where: Base-Base interactions energy: -411.365 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.006 local terms energy: -164.788698 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -570.650221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.650221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.100495 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.001 local terms energy: -163.825585 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -555.979646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.979646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.360713 (E_RNA) where: Base-Base interactions energy: -404.911 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.044 local terms energy: -151.405821 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -561.136153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.136153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.494164 (E_RNA) where: Base-Base interactions energy: -411.173 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.043 local terms energy: -150.278468 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -527.926347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.926347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.234879 (E_RNA) where: Base-Base interactions energy: -384.000 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.184 local terms energy: -144.051017 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -536.136239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.136239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.293826 (E_RNA) where: Base-Base interactions energy: -396.368 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.172 local terms energy: -139.753880 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -531.057384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.057384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.383735 (E_RNA) where: Base-Base interactions energy: -391.574 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.221 local terms energy: -140.870341 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -505.898137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.898137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.092663 (E_RNA) where: Base-Base interactions energy: -369.640 where: short stacking energy: -140.851 Base-Backbone interact. energy: -0.573 local terms energy: -135.879943 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -509.382244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.382244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.536909 (E_RNA) where: Base-Base interactions energy: -375.950 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.000 local terms energy: -134.586604 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -584.776885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.776885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178015 (E_RNA) where: Base-Base interactions energy: -418.708 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.041 local terms energy: -166.671640 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -581.145221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.145221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.552687 (E_RNA) where: Base-Base interactions energy: -417.997 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.004 local terms energy: -163.552064 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -569.898581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.898581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.098189 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.041 local terms energy: -155.422936 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -567.717993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.717993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.939502 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -156.593 Base-Backbone interact. energy: -0.002 local terms energy: -160.969247 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -547.382649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.382649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.733563 (E_RNA) where: Base-Base interactions energy: -405.513 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.103 local terms energy: -142.118192 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -528.749900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.749900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.985821 (E_RNA) where: Base-Base interactions energy: -392.068 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.002 local terms energy: -136.916340 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -527.205281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.205281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.636635 (E_RNA) where: Base-Base interactions energy: -385.385 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.214 local terms energy: -142.038005 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -520.555377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.555377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.605265 (E_RNA) where: Base-Base interactions energy: -381.604 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.100 local terms energy: -139.775772 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -521.766628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.766628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.241277 (E_RNA) where: Base-Base interactions energy: -371.420 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.042 local terms energy: -150.779619 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -510.155852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.155852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.456879 (E_RNA) where: Base-Base interactions energy: -384.248 where: short stacking energy: -150.421 Base-Backbone interact. energy: -0.088 local terms energy: -126.120229 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -577.439817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.439817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.503196 (E_RNA) where: Base-Base interactions energy: -414.612 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.004 local terms energy: -166.377787 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.490 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -575.862877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.862877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.438818 (E_RNA) where: Base-Base interactions energy: -414.807 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.025 local terms energy: -163.315336 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -577.890154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.890154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.189950 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.170 local terms energy: -159.394261 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -564.856113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.160973 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.000 local terms energy: -153.399795 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -554.864740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.864740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.232986 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.129 local terms energy: -144.835423 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -536.446477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.446477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.589178 (E_RNA) where: Base-Base interactions energy: -392.564 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.324 local terms energy: -143.700790 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -539.237806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.237806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.660181 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -156.660 Base-Backbone interact. energy: -1.032 local terms energy: -137.111257 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -537.281769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.281769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.407480 (E_RNA) where: Base-Base interactions energy: -397.492 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.048 local terms energy: -139.867446 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -533.184994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.184994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.603235 (E_RNA) where: Base-Base interactions energy: -392.831 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.170 local terms energy: -140.601843 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -519.202029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.202029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.536058 (E_RNA) where: Base-Base interactions energy: -378.798 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.581 local terms energy: -140.156903 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -591.319494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.319494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.416964 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -175.487 Base-Backbone interact. energy: -0.001 local terms energy: -165.611905 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -571.880126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.880126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.021701 (E_RNA) where: Base-Base interactions energy: -414.988 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.006 local terms energy: -157.372312 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -576.511822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.511822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.622850 (E_RNA) where: Base-Base interactions energy: -414.958 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.001 local terms energy: -161.664362 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -561.269564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.269564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.631261 (E_RNA) where: Base-Base interactions energy: -408.501 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.069 local terms energy: -153.060284 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -556.099250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.099250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.503955 (E_RNA) where: Base-Base interactions energy: -402.174 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.001 local terms energy: -154.328661 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -539.818220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.818220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.907509 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.004 local terms energy: -141.650055 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -530.204742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.204742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.345540 (E_RNA) where: Base-Base interactions energy: -395.198 where: short stacking energy: -157.081 Base-Backbone interact. energy: -0.001 local terms energy: -135.146950 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -520.555716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.555716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.936626 (E_RNA) where: Base-Base interactions energy: -378.751 where: short stacking energy: -151.908 Base-Backbone interact. energy: -0.051 local terms energy: -142.135087 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -531.653714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.653714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.108190 (E_RNA) where: Base-Base interactions energy: -398.209 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.002 local terms energy: -133.897789 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -492.858011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.858011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.406839 (E_RNA) where: Base-Base interactions energy: -369.919 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.384 local terms energy: -124.282274 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -589.715004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.715004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.971190 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.003 local terms energy: -169.351106 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -565.659089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.659089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.849121 (E_RNA) where: Base-Base interactions energy: -413.044 where: short stacking energy: -163.041 Base-Backbone interact. energy: 0.801 local terms energy: -153.794162 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -566.141734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.141734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.322792 (E_RNA) where: Base-Base interactions energy: -401.511 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.000 local terms energy: -164.925342 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -568.508192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.508192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.864379 (E_RNA) where: Base-Base interactions energy: -406.561 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.004 local terms energy: -162.299376 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -547.927638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.927638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.173788 (E_RNA) where: Base-Base interactions energy: -399.750 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.127 local terms energy: -148.297313 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -547.636986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.636986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.858108 (E_RNA) where: Base-Base interactions energy: -403.673 where: short stacking energy: -157.288 Base-Backbone interact. energy: -0.293 local terms energy: -143.891696 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -530.976983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.976983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.638628 (E_RNA) where: Base-Base interactions energy: -391.137 where: short stacking energy: -152.370 Base-Backbone interact. energy: -0.003 local terms energy: -140.499430 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -521.053794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.053794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.304998 (E_RNA) where: Base-Base interactions energy: -382.306 where: short stacking energy: -143.515 Base-Backbone interact. energy: -0.011 local terms energy: -138.988585 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -522.552775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.552775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.096254 (E_RNA) where: Base-Base interactions energy: -381.464 where: short stacking energy: -150.697 Base-Backbone interact. energy: -1.742 local terms energy: -140.266256 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -520.922053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.922053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.317544 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -147.455 Base-Backbone interact. energy: -0.097 local terms energy: -142.885721 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -581.859194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.859194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.975510 (E_RNA) where: Base-Base interactions energy: -415.280 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.003 local terms energy: -166.691527 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -566.977900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.977900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.394497 (E_RNA) where: Base-Base interactions energy: -415.111 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.002 local terms energy: -152.282232 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -570.612531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.612531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.965528 (E_RNA) where: Base-Base interactions energy: -420.558 where: short stacking energy: -174.965 Base-Backbone interact. energy: -0.010 local terms energy: -150.699383 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -564.215632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.215632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.347487 (E_RNA) where: Base-Base interactions energy: -409.289 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.027 local terms energy: -155.031973 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -544.541450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.541450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.229955 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.029 local terms energy: -157.944220 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -559.907931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.907931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.080680 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.079 local terms energy: -153.659019 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -545.977765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.977765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.245344 (E_RNA) where: Base-Base interactions energy: -396.423 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.018 local terms energy: -149.804245 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -512.566149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.566149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.441701 (E_RNA) where: Base-Base interactions energy: -375.022 where: short stacking energy: -150.766 Base-Backbone interact. energy: -0.413 local terms energy: -138.006387 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -515.885650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.885650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.304068 (E_RNA) where: Base-Base interactions energy: -379.016 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.035 local terms energy: -137.253023 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -508.933085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.933085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.417762 (E_RNA) where: Base-Base interactions energy: -372.889 where: short stacking energy: -145.147 Base-Backbone interact. energy: -0.057 local terms energy: -136.471640 where: bonds (distance) C4'-P energy: -9.180 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -585.299974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.299974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.455624 (E_RNA) where: Base-Base interactions energy: -430.200 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.007 local terms energy: -155.249051 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -570.973000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.973000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.313553 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.001 local terms energy: -153.293007 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -568.968741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.968741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602864 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.011 local terms energy: -156.375087 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -557.566120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.566120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.720487 (E_RNA) where: Base-Base interactions energy: -416.653 where: short stacking energy: -164.154 Base-Backbone interact. energy: 0.748 local terms energy: -141.815509 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -552.892991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.892991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294375 (E_RNA) where: Base-Base interactions energy: -400.627 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.009 local terms energy: -152.658246 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -546.780377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.780377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.282752 (E_RNA) where: Base-Base interactions energy: -389.892 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.001 local terms energy: -157.389185 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -537.235464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.235464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.449316 (E_RNA) where: Base-Base interactions energy: -396.369 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.007 local terms energy: -141.074156 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -520.261171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.261171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.020310 (E_RNA) where: Base-Base interactions energy: -381.970 where: short stacking energy: -149.605 Base-Backbone interact. energy: -0.158 local terms energy: -138.892781 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -523.194603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.194603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.586408 (E_RNA) where: Base-Base interactions energy: -384.481 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.827 local terms energy: -138.279028 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -500.773910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.773910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.407950 (E_RNA) where: Base-Base interactions energy: -386.611 where: short stacking energy: -154.940 Base-Backbone interact. energy: 3.321 local terms energy: -118.328083 where: bonds (distance) C4'-P energy: -8.809 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -587.318316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.318316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.437239 (E_RNA) where: Base-Base interactions energy: -422.566 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.003 local terms energy: -164.946435 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -575.778145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.778145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017672 (E_RNA) where: Base-Base interactions energy: -411.748 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.011 local terms energy: -164.257897 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -562.985849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.985849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.115090 (E_RNA) where: Base-Base interactions energy: -415.493 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.002 local terms energy: -147.620665 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -559.505356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.505356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.593781 (E_RNA) where: Base-Base interactions energy: -403.225 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.003 local terms energy: -156.365287 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -555.302836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.302836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.720948 (E_RNA) where: Base-Base interactions energy: -403.219 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.035 local terms energy: -152.467398 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -543.463273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.463273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.574828 (E_RNA) where: Base-Base interactions energy: -396.185 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.002 local terms energy: -147.387741 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -530.990219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.990219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.406012 (E_RNA) where: Base-Base interactions energy: -384.839 where: short stacking energy: -153.280 Base-Backbone interact. energy: -0.019 local terms energy: -146.547697 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -532.607447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.607447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.836776 (E_RNA) where: Base-Base interactions energy: -388.868 where: short stacking energy: -154.359 Base-Backbone interact. energy: -0.047 local terms energy: -143.921836 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -521.216642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.216642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.461306 (E_RNA) where: Base-Base interactions energy: -385.726 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.006 local terms energy: -136.546965 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -492.993616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.993616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.947107 (E_RNA) where: Base-Base interactions energy: -357.523 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.142 local terms energy: -136.282054 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -575.650338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.650338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.771899 (E_RNA) where: Base-Base interactions energy: -415.466 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.162 local terms energy: -160.144234 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -577.222389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.222389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.463107 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.167 local terms energy: -161.284655 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -569.898011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.898011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.132092 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.005 local terms energy: -163.184768 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -552.132599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.132599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.256395 (E_RNA) where: Base-Base interactions energy: -402.900 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.489 local terms energy: -148.867325 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -561.430219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.430219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.610553 (E_RNA) where: Base-Base interactions energy: -409.522 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.280 local terms energy: -152.160883 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -546.593098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.593098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.696612 (E_RNA) where: Base-Base interactions energy: -399.708 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.007 local terms energy: -146.981584 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -542.318803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.318803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.669776 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.576 local terms energy: -145.478884 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -536.496301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.496301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.604128 (E_RNA) where: Base-Base interactions energy: -396.014 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.019 local terms energy: -140.571184 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -519.846424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.846424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.312286 (E_RNA) where: Base-Base interactions energy: -376.818 where: short stacking energy: -145.223 Base-Backbone interact. energy: -0.001 local terms energy: -143.493163 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -507.431899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.431899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.660437 (E_RNA) where: Base-Base interactions energy: -372.515 where: short stacking energy: -142.560 Base-Backbone interact. energy: 0.635 local terms energy: -135.780229 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -579.432650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.432650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.910449 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.001 local terms energy: -165.276760 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -570.972327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.972327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.124904 (E_RNA) where: Base-Base interactions energy: -409.802 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.001 local terms energy: -161.322328 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -576.009960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.009960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.256433 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.124 local terms energy: -155.704744 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -563.440714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.440714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.655661 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.122 local terms energy: -149.622883 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -559.913822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.913822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.129785 (E_RNA) where: Base-Base interactions energy: -396.272 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.004 local terms energy: -163.853891 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -552.253109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.253109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.387194 (E_RNA) where: Base-Base interactions energy: -406.546 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.337 local terms energy: -145.504074 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -543.933952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.933952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.501376 (E_RNA) where: Base-Base interactions energy: -403.598 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.007 local terms energy: -140.896570 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -532.581522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.581522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.725112 (E_RNA) where: Base-Base interactions energy: -388.713 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.000 local terms energy: -147.037369 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -511.477419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.477419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.544404 (E_RNA) where: Base-Base interactions energy: -391.172 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.820 local terms energy: -119.552965 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -502.206058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.206058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.923611 (E_RNA) where: Base-Base interactions energy: -367.476 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.003 local terms energy: -142.142423 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.698 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -586.407998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.407998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.514886 (E_RNA) where: Base-Base interactions energy: -427.370 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.008 local terms energy: -159.136938 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -587.010734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.010734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.373233 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.000 local terms energy: -165.747403 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -572.469500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.469500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.448821 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.162 local terms energy: -163.842781 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -564.557586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.557586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.747527 (E_RNA) where: Base-Base interactions energy: -407.026 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.004 local terms energy: -157.717621 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -564.047297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.047297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.231758 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.153 local terms energy: -162.748568 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -544.498004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.498004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.700934 (E_RNA) where: Base-Base interactions energy: -397.594 where: short stacking energy: -156.742 Base-Backbone interact. energy: 0.362 local terms energy: -147.468624 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -528.528061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.528061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.722808 (E_RNA) where: Base-Base interactions energy: -386.640 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.001 local terms energy: -142.081322 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -533.597593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.597593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.676750 (E_RNA) where: Base-Base interactions energy: -383.506 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.169 local terms energy: -151.001306 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -523.716242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.716242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.069186 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.002 local terms energy: -127.939831 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -508.660783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.660783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.504593 (E_RNA) where: Base-Base interactions energy: -366.904 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.047 local terms energy: -142.553644 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -583.254005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.254005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395796 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.003 local terms energy: -166.374697 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -569.914194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.914194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.113585 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.002 local terms energy: -149.321663 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -570.543406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.543406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.253288 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.011 local terms energy: -170.382461 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -566.303649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.727415 (E_RNA) where: Base-Base interactions energy: -397.598 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.456 local terms energy: -168.673267 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -552.285922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.285922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.597657 (E_RNA) where: Base-Base interactions energy: -399.405 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.002 local terms energy: -153.619543 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -529.124374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.124374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.832163 (E_RNA) where: Base-Base interactions energy: -383.931 where: short stacking energy: -147.107 Base-Backbone interact. energy: -0.004 local terms energy: -145.897188 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -524.127159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.127159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.680777 (E_RNA) where: Base-Base interactions energy: -384.458 where: short stacking energy: -151.296 Base-Backbone interact. energy: -0.007 local terms energy: -140.215944 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -535.994422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.994422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.082110 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.001 local terms energy: -143.534882 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -506.228957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.228957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.573696 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -146.441 Base-Backbone interact. energy: -0.017 local terms energy: -129.291146 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -499.203570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.203570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.478591 (E_RNA) where: Base-Base interactions energy: -361.379 where: short stacking energy: -138.063 Base-Backbone interact. energy: -0.707 local terms energy: -137.780379 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -592.864226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.864226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.082086 (E_RNA) where: Base-Base interactions energy: -424.249 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.079 local terms energy: -168.753479 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -580.056606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.056606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.519895 (E_RNA) where: Base-Base interactions energy: -418.880 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.004 local terms energy: -161.636002 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -561.258127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.258127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.342409 (E_RNA) where: Base-Base interactions energy: -401.854 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.012 local terms energy: -159.477202 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -571.389684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.389684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.743859 (E_RNA) where: Base-Base interactions energy: -413.785 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.092 local terms energy: -157.866241 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -555.979046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.979046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.386238 (E_RNA) where: Base-Base interactions energy: -403.264 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.033 local terms energy: -153.474655 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -541.738483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.738483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.084238 (E_RNA) where: Base-Base interactions energy: -392.078 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.292 local terms energy: -149.714939 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -531.892939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.892939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.429493 (E_RNA) where: Base-Base interactions energy: -396.726 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.011 local terms energy: -135.692931 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -525.573563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.573563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.026937 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -149.957 Base-Backbone interact. energy: -0.240 local terms energy: -134.320897 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -526.856265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.856265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.262180 (E_RNA) where: Base-Base interactions energy: -385.803 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.004 local terms energy: -142.553347 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -514.990566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.990566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.147228 (E_RNA) where: Base-Base interactions energy: -379.419 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.591 local terms energy: -135.137815 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -590.592230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.592230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.889722 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -174.752 Base-Backbone interact. energy: -0.001 local terms energy: -168.072755 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -578.678248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.678248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.070368 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.363 local terms energy: -169.022864 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -569.758097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.758097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.998241 (E_RNA) where: Base-Base interactions energy: -407.364 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.008 local terms energy: -162.625903 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -569.882106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.882106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.968735 (E_RNA) where: Base-Base interactions energy: -408.855 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.000 local terms energy: -161.113151 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -557.250028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.250028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.592105 (E_RNA) where: Base-Base interactions energy: -405.589 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.161 local terms energy: -151.845341 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -544.074102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.074102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.605159 (E_RNA) where: Base-Base interactions energy: -401.218 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.008 local terms energy: -143.379483 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -539.472625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.472625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.760160 (E_RNA) where: Base-Base interactions energy: -400.730 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.084 local terms energy: -138.946083 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -535.466383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.466383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.797852 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.157 local terms energy: -142.067108 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -519.215871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.215871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.864012 (E_RNA) where: Base-Base interactions energy: -374.494 where: short stacking energy: -143.201 Base-Backbone interact. energy: -0.017 local terms energy: -145.352472 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -514.201571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.201571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.454680 (E_RNA) where: Base-Base interactions energy: -387.917 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.130 local terms energy: -126.407687 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -600.304802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.304802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.524863 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.046 local terms energy: -173.937228 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -577.446237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.446237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.002734 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.168 local terms energy: -160.653830 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -564.668446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.668446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.789379 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.002 local terms energy: -147.423461 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -560.269935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.269935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.757937 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.281 local terms energy: -162.137012 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -551.766885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.766885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.085440 (E_RNA) where: Base-Base interactions energy: -402.563 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.010 local terms energy: -149.766430 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -543.577760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.577760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.720927 (E_RNA) where: Base-Base interactions energy: -401.540 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.001 local terms energy: -142.180417 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -546.493035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.493035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.892837 (E_RNA) where: Base-Base interactions energy: -396.526 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.165 local terms energy: -150.201864 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -538.646109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.646109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.805679 (E_RNA) where: Base-Base interactions energy: -389.658 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.280 local terms energy: -150.576159 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -527.502237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.502237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.858698 (E_RNA) where: Base-Base interactions energy: -382.607 where: short stacking energy: -145.048 Base-Backbone interact. energy: -0.169 local terms energy: -145.082261 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -520.078639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.078639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.763100 (E_RNA) where: Base-Base interactions energy: -376.309 where: short stacking energy: -142.511 Base-Backbone interact. energy: -0.211 local terms energy: -144.242813 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -579.090897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.090897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318192 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.002 local terms energy: -159.433664 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -575.048959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.048959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.118376 (E_RNA) where: Base-Base interactions energy: -416.077 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.472 local terms energy: -158.568553 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -568.363987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.363987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.625595 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.001 local terms energy: -156.947212 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -561.362657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.362657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.519386 (E_RNA) where: Base-Base interactions energy: -401.945 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.157 local terms energy: -159.549751 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -545.190776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.190776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.635300 (E_RNA) where: Base-Base interactions energy: -389.022 where: short stacking energy: -153.147 Base-Backbone interact. energy: -0.005 local terms energy: -156.608117 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -548.427293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.427293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.703653 (E_RNA) where: Base-Base interactions energy: -403.238 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.006 local terms energy: -145.459363 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -535.027773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.027773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.363276 (E_RNA) where: Base-Base interactions energy: -390.588 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.002 local terms energy: -144.773465 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -522.870149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.870149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.937020 (E_RNA) where: Base-Base interactions energy: -392.385 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.001 local terms energy: -130.550184 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -515.815731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.815731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.513744 (E_RNA) where: Base-Base interactions energy: -374.936 where: short stacking energy: -147.176 Base-Backbone interact. energy: -0.151 local terms energy: -144.190717 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -508.143159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.143159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.043744 (E_RNA) where: Base-Base interactions energy: -372.877 where: short stacking energy: -143.608 Base-Backbone interact. energy: -0.004 local terms energy: -136.162264 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -584.111325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.111325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.335588 (E_RNA) where: Base-Base interactions energy: -418.663 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.001 local terms energy: -165.765408 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -576.544626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.544626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.810066 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -164.953 Base-Backbone interact. energy: 0.333 local terms energy: -158.253141 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -561.369826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.783141 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.000 local terms energy: -155.555544 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -573.378955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.378955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.455112 (E_RNA) where: Base-Base interactions energy: -410.001 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.161 local terms energy: -163.293711 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -548.077702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.077702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.235451 (E_RNA) where: Base-Base interactions energy: -403.958 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.898 local terms energy: -143.379888 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -539.215051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.215051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.406291 (E_RNA) where: Base-Base interactions energy: -389.246 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.004 local terms energy: -150.156489 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -543.697424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.697424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.797138 (E_RNA) where: Base-Base interactions energy: -399.719 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.017 local terms energy: -144.060869 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -538.521000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.521000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.743613 (E_RNA) where: Base-Base interactions energy: -398.924 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.453 local terms energy: -139.366087 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -529.396897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.396897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.745283 (E_RNA) where: Base-Base interactions energy: -390.542 where: short stacking energy: -146.559 Base-Backbone interact. energy: -0.001 local terms energy: -139.201938 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -515.255203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.255203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.378016 (E_RNA) where: Base-Base interactions energy: -388.069 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.007 local terms energy: -128.301944 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -582.984969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.984969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.200866 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.126 local terms energy: -155.500670 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -582.286086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.286086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.506441 (E_RNA) where: Base-Base interactions energy: -416.908 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.031 local terms energy: -165.567501 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -570.826619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.826619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.022474 (E_RNA) where: Base-Base interactions energy: -416.910 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.004 local terms energy: -154.108512 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -555.649078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.649078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.987575 (E_RNA) where: Base-Base interactions energy: -402.899 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.007 local terms energy: -153.081331 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -560.175527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.175527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.441984 (E_RNA) where: Base-Base interactions energy: -405.810 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.224 local terms energy: -154.707194 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -537.500304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.500304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.970337 (E_RNA) where: Base-Base interactions energy: -394.872 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.286 local terms energy: -143.799411 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -540.332733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.332733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.420000 (E_RNA) where: Base-Base interactions energy: -402.859 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.041 local terms energy: -137.519554 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -534.056309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.056309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.717845 (E_RNA) where: Base-Base interactions energy: -397.103 where: short stacking energy: -151.943 Base-Backbone interact. energy: -0.064 local terms energy: -137.551305 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -526.771389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.771389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.121462 (E_RNA) where: Base-Base interactions energy: -400.642 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.255 local terms energy: -126.224802 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -508.542781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.542781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.049347 (E_RNA) where: Base-Base interactions energy: -376.553 where: short stacking energy: -146.438 Base-Backbone interact. energy: -0.019 local terms energy: -132.477099 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -584.614744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.614744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.840737 (E_RNA) where: Base-Base interactions energy: -418.251 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.635 local terms energy: -165.954465 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -571.465902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.465902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.572360 (E_RNA) where: Base-Base interactions energy: -407.520 where: short stacking energy: -160.274 Base-Backbone interact. energy: 2.481 local terms energy: -166.533105 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -568.530037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.530037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.873118 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.243 local terms energy: -153.520224 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -570.711190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.711190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786689 (E_RNA) where: Base-Base interactions energy: -418.757 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.012 local terms energy: -152.017995 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -523.070545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.070545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.405226 (E_RNA) where: Base-Base interactions energy: -381.099 where: short stacking energy: -140.247 Base-Backbone interact. energy: -0.603 local terms energy: -142.681027 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.335 (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: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -557.624740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.624740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.610233 (E_RNA) where: Base-Base interactions energy: -401.112 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.003 local terms energy: -157.796455 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -535.099098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.099098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.912978 (E_RNA) where: Base-Base interactions energy: -393.740 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.636 local terms energy: -141.537138 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -515.388225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.388225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.517503 (E_RNA) where: Base-Base interactions energy: -382.065 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.007 local terms energy: -133.445048 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -529.334270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.334270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160252 (E_RNA) where: Base-Base interactions energy: -390.417 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.333 local terms energy: -139.410181 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -523.797302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.797302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.059769 (E_RNA) where: Base-Base interactions energy: -384.651 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.045 local terms energy: -139.363814 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -596.121962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.121962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.248236 (E_RNA) where: Base-Base interactions energy: -434.041 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.041 local terms energy: -162.464763 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -567.870329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.870329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.940362 (E_RNA) where: Base-Base interactions energy: -412.143 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.130 local terms energy: -155.667398 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -570.592863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.592863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.759266 (E_RNA) where: Base-Base interactions energy: -418.564 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.002 local terms energy: -152.192844 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -582.520171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.520171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.607664 (E_RNA) where: Base-Base interactions energy: -415.094 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.732 local terms energy: -166.781212 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -550.640552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.640552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.984516 (E_RNA) where: Base-Base interactions energy: -399.663 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.349 local terms energy: -150.972895 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -540.277737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.277737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.443918 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.009 local terms energy: -145.025494 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -537.072407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.072407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.260120 (E_RNA) where: Base-Base interactions energy: -399.918 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.061 local terms energy: -137.460998 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -521.648697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.648697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.113668 (E_RNA) where: Base-Base interactions energy: -385.226 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.001 local terms energy: -136.886851 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -507.699052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.699052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.983615 (E_RNA) where: Base-Base interactions energy: -366.729 where: short stacking energy: -138.310 Base-Backbone interact. energy: -0.840 local terms energy: -140.414829 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -514.969805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.969805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.461857 (E_RNA) where: Base-Base interactions energy: -384.328 where: short stacking energy: -143.131 Base-Backbone interact. energy: -0.299 local terms energy: -130.833870 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -592.079868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.079868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.123718 (E_RNA) where: Base-Base interactions energy: -427.194 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.787 local terms energy: -164.142245 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -582.671816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.671816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.806945 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.017 local terms energy: -153.930568 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -572.614058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.614058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.731400 (E_RNA) where: Base-Base interactions energy: -404.795 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.156 local terms energy: -167.780385 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -560.341531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.341531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.440749 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.044 local terms energy: -153.266348 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -559.290420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.290420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.417977 (E_RNA) where: Base-Base interactions energy: -405.432 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.012 local terms energy: -155.211289 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -534.427206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.427206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.227319 (E_RNA) where: Base-Base interactions energy: -384.322 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.412 local terms energy: -150.492787 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -528.036240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.036240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.268789 (E_RNA) where: Base-Base interactions energy: -388.062 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.007 local terms energy: -140.199626 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -526.931653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.931653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.119256 (E_RNA) where: Base-Base interactions energy: -379.776 where: short stacking energy: -149.098 Base-Backbone interact. energy: -0.127 local terms energy: -148.216598 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -499.897044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.897044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.157964 (E_RNA) where: Base-Base interactions energy: -365.494 where: short stacking energy: -133.262 Base-Backbone interact. energy: 0.034 local terms energy: -134.697334 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -507.788723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.788723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.175661 (E_RNA) where: Base-Base interactions energy: -386.533 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.003 local terms energy: -122.458247 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -582.769517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.769517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.197610 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.044 local terms energy: -164.420434 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -581.292594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.292594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.448802 (E_RNA) where: Base-Base interactions energy: -421.401 where: short stacking energy: -162.440 Base-Backbone interact. energy: 0.769 local terms energy: -160.817308 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -582.409717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.409717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.474005 (E_RNA) where: Base-Base interactions energy: -414.868 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.030 local terms energy: -167.575784 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -549.892184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.892184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145507 (E_RNA) where: Base-Base interactions energy: -402.917 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.007 local terms energy: -147.221049 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -553.576355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.576355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.355705 (E_RNA) where: Base-Base interactions energy: -400.875 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.243 local terms energy: -153.238486 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -542.576046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.576046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.810168 (E_RNA) where: Base-Base interactions energy: -396.669 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.225 local terms energy: -145.916063 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -541.358588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.358588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.789643 (E_RNA) where: Base-Base interactions energy: -395.641 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.049 local terms energy: -147.099689 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -538.022888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.022888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.731031 (E_RNA) where: Base-Base interactions energy: -387.084 where: short stacking energy: -152.934 Base-Backbone interact. energy: 0.180 local terms energy: -151.827562 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -494.339354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.339354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.621947 (E_RNA) where: Base-Base interactions energy: -359.940 where: short stacking energy: -141.999 Base-Backbone interact. energy: -0.195 local terms energy: -134.486672 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -520.230852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.230852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.186091 (E_RNA) where: Base-Base interactions energy: -378.153 where: short stacking energy: -143.512 Base-Backbone interact. energy: -0.025 local terms energy: -143.007876 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -578.564327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.564327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.706964 (E_RNA) where: Base-Base interactions energy: -421.490 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.364 local terms energy: -156.852788 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -581.714016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.714016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.868936 (E_RNA) where: Base-Base interactions energy: -418.984 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.474 local terms energy: -162.410607 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -574.923748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.923748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.996780 (E_RNA) where: Base-Base interactions energy: -413.476 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.008 local terms energy: -161.513169 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -562.184698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.184698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.792374 (E_RNA) where: Base-Base interactions energy: -406.051 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.044 local terms energy: -156.697330 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -547.043134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.043134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.627985 (E_RNA) where: Base-Base interactions energy: -398.486 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.009 local terms energy: -149.133678 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -547.002066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.002066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.391910 (E_RNA) where: Base-Base interactions energy: -396.673 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.127 local terms energy: -150.592343 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -528.494929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.494929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.032701 (E_RNA) where: Base-Base interactions energy: -380.845 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.087 local terms energy: -148.101659 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -497.199014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.199014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.972008 (E_RNA) where: Base-Base interactions energy: -371.826 where: short stacking energy: -143.297 Base-Backbone interact. energy: -0.017 local terms energy: -126.129269 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -493.009991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.009991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.307793 (E_RNA) where: Base-Base interactions energy: -369.942 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.129 local terms energy: -123.237005 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -10.726 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -511.755486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.755486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.899300 (E_RNA) where: Base-Base interactions energy: -373.192 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.038 local terms energy: -139.734932 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -588.530661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.530661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.682371 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.009 local terms energy: -165.036440 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -577.361704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.361704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.477920 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.002 local terms energy: -166.499752 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -570.174991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.174991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.324860 (E_RNA) where: Base-Base interactions energy: -409.099 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.002 local terms energy: -161.223528 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -562.360118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.360118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.454280 (E_RNA) where: Base-Base interactions energy: -402.200 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.281 local terms energy: -159.973183 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -559.078054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.078054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.411201 (E_RNA) where: Base-Base interactions energy: -408.842 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.217 local terms energy: -150.351867 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -552.847881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.847881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.035914 (E_RNA) where: Base-Base interactions energy: -410.116 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.003 local terms energy: -142.916938 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -537.672067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.672067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.274138 (E_RNA) where: Base-Base interactions energy: -392.005 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.001 local terms energy: -146.268675 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -526.450041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.450041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.034447 (E_RNA) where: Base-Base interactions energy: -378.890 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.059 local terms energy: -148.085076 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -505.344928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.344928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.579871 (E_RNA) where: Base-Base interactions energy: -369.135 where: short stacking energy: -144.861 Base-Backbone interact. energy: -0.027 local terms energy: -136.417886 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -523.294866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.294866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.953332 (E_RNA) where: Base-Base interactions energy: -374.154 where: short stacking energy: -142.632 Base-Backbone interact. energy: 0.334 local terms energy: -150.133189 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -577.814929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.814929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.089488 (E_RNA) where: Base-Base interactions energy: -411.477 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.001 local terms energy: -166.611561 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -565.582840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.582840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.938734 (E_RNA) where: Base-Base interactions energy: -412.701 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.066 local terms energy: -153.171468 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -562.368332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.368332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.768953 (E_RNA) where: Base-Base interactions energy: -411.754 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.293 local terms energy: -150.722013 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -551.007633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.007633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.180645 (E_RNA) where: Base-Base interactions energy: -410.512 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.022 local terms energy: -140.646121 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -545.078474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.078474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.603182 (E_RNA) where: Base-Base interactions energy: -395.255 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.004 local terms energy: -151.334266 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -545.341052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.341052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.947969 (E_RNA) where: Base-Base interactions energy: -386.139 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.168 local terms energy: -159.879350 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.607 (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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -531.576340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.576340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.454401 (E_RNA) where: Base-Base interactions energy: -383.989 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.124 local terms energy: -149.600683 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -525.659674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.659674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.234111 (E_RNA) where: Base-Base interactions energy: -386.508 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.306 local terms energy: -139.420485 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -524.800402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.800402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.324397 (E_RNA) where: Base-Base interactions energy: -379.610 where: short stacking energy: -151.146 Base-Backbone interact. energy: -0.042 local terms energy: -145.672189 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -487.513196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.513196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.760577 (E_RNA) where: Base-Base interactions energy: -368.194 where: short stacking energy: -135.845 Base-Backbone interact. energy: -0.168 local terms energy: -119.398037 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -588.147839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.147839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280220 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.016 local terms energy: -166.159317 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -578.335789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.335789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.415207 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.342 local terms energy: -158.657658 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -566.645853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.645853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.802474 (E_RNA) where: Base-Base interactions energy: -408.920 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.017 local terms energy: -157.865887 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -560.392499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.392499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.872558 (E_RNA) where: Base-Base interactions energy: -407.416 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.084 local terms energy: -154.837835 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -562.578071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.578071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.862913 (E_RNA) where: Base-Base interactions energy: -415.366 where: short stacking energy: -160.260 Base-Backbone interact. energy: -1.574 local terms energy: -145.922881 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -528.306626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.306626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.903075 (E_RNA) where: Base-Base interactions energy: -384.216 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.456 local terms energy: -144.230758 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -532.738213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.738213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.235332 (E_RNA) where: Base-Base interactions energy: -396.096 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.009 local terms energy: -138.223474 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -540.002248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.002248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.105381 (E_RNA) where: Base-Base interactions energy: -399.758 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.003 local terms energy: -140.344036 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -507.100114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.100114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.633064 (E_RNA) where: Base-Base interactions energy: -369.704 where: short stacking energy: -143.247 Base-Backbone interact. energy: -0.067 local terms energy: -137.862497 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -484.840772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.840772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.231067 (E_RNA) where: Base-Base interactions energy: -360.956 where: short stacking energy: -135.004 Base-Backbone interact. energy: -0.423 local terms energy: -123.852013 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -582.754922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.820302 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.035 local terms energy: -164.992767 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -573.744049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.744049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814765 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.039 local terms energy: -159.882283 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -573.976045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.976045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.037987 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.214 local terms energy: -164.603511 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -552.993880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.993880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.769627 (E_RNA) where: Base-Base interactions energy: -398.776 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.141 local terms energy: -154.852654 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -532.724695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.724695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.827798 (E_RNA) where: Base-Base interactions energy: -392.913 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.033 local terms energy: -139.881603 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -553.291376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.291376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.585683 (E_RNA) where: Base-Base interactions energy: -407.311 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.001 local terms energy: -146.773591 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -541.537979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.537979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.939875 (E_RNA) where: Base-Base interactions energy: -399.972 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.281 local terms energy: -141.686339 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -522.789466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.789466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.266726 (E_RNA) where: Base-Base interactions energy: -389.387 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.123 local terms energy: -136.209969 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -517.676947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.676947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.049748 (E_RNA) where: Base-Base interactions energy: -381.169 where: short stacking energy: -146.525 Base-Backbone interact. energy: -0.004 local terms energy: -136.876657 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -483.073575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.073575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.371286 (E_RNA) where: Base-Base interactions energy: -353.671 where: short stacking energy: -135.098 Base-Backbone interact. energy: -0.045 local terms energy: -132.437703 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -584.006699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.006699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.208023 (E_RNA) where: Base-Base interactions energy: -413.786 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.014 local terms energy: -170.407179 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -577.984098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.984098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.301919 (E_RNA) where: Base-Base interactions energy: -418.017 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.006 local terms energy: -160.279187 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -574.907409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.907409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.038583 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.202 local terms energy: -159.976889 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -560.242037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.454035 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.008 local terms energy: -147.997436 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -546.208148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.208148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.706517 (E_RNA) where: Base-Base interactions energy: -390.282 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.003 local terms energy: -156.422345 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -547.580403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.580403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.617270 (E_RNA) where: Base-Base interactions energy: -404.119 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.002 local terms energy: -143.496517 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -540.790908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.790908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.449803 (E_RNA) where: Base-Base interactions energy: -387.167 where: short stacking energy: -154.107 Base-Backbone interact. energy: -0.057 local terms energy: -154.695781 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -522.790657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.790657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.092650 (E_RNA) where: Base-Base interactions energy: -386.441 where: short stacking energy: -151.599 Base-Backbone interact. energy: -0.625 local terms energy: -137.241457 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -538.650115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.650115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.120624 (E_RNA) where: Base-Base interactions energy: -394.402 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.247 local terms energy: -144.471560 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -502.445453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.445453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.044803 (E_RNA) where: Base-Base interactions energy: -361.034 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.242 local terms energy: -143.233611 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -590.667984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.667984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.733771 (E_RNA) where: Base-Base interactions energy: -418.667 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.242 local terms energy: -171.825004 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -588.735327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.735327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.899338 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.012 local terms energy: -165.892656 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -564.562453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.562453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.812447 (E_RNA) where: Base-Base interactions energy: -410.517 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.281 local terms energy: -154.014987 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -560.901262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.901262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.101715 (E_RNA) where: Base-Base interactions energy: -401.034 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.026 local terms energy: -160.040935 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -565.574752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.574752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.860224 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.022 local terms energy: -160.923365 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -543.017095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.017095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.284771 (E_RNA) where: Base-Base interactions energy: -394.835 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.000 local terms energy: -148.449865 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -531.889848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.889848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.287042 (E_RNA) where: Base-Base interactions energy: -388.951 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.295 local terms energy: -143.041204 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -536.698780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.698780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.475062 (E_RNA) where: Base-Base interactions energy: -396.934 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.005 local terms energy: -140.536666 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -511.947647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.947647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.480052 (E_RNA) where: Base-Base interactions energy: -378.460 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.035 local terms energy: -133.984852 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -503.773254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.773254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.423918 (E_RNA) where: Base-Base interactions energy: -367.019 where: short stacking energy: -135.815 Base-Backbone interact. energy: -0.016 local terms energy: -137.388586 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -585.625657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.625657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.639718 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.580 local terms energy: -167.641421 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -586.847754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.847754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.396140 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.001 local terms energy: -160.235061 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -570.284438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.284438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588732 (E_RNA) where: Base-Base interactions energy: -414.300 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.000 local terms energy: -156.288261 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -573.911236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.911236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.063163 (E_RNA) where: Base-Base interactions energy: -411.714 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.047 local terms energy: -162.302464 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -548.131849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.131849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.438695 (E_RNA) where: Base-Base interactions energy: -400.029 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.055 local terms energy: -149.815441 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -541.094967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.094967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.344871 (E_RNA) where: Base-Base interactions energy: -395.684 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.004 local terms energy: -145.656588 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -518.203940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.203940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.475274 (E_RNA) where: Base-Base interactions energy: -388.413 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.103 local terms energy: -129.959265 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -525.185501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.185501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.467305 (E_RNA) where: Base-Base interactions energy: -385.848 where: short stacking energy: -147.085 Base-Backbone interact. energy: -0.243 local terms energy: -139.376721 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -516.274925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.274925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.700248 (E_RNA) where: Base-Base interactions energy: -372.695 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.091 local terms energy: -143.914946 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -503.777081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.777081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.305694 (E_RNA) where: Base-Base interactions energy: -368.722 where: short stacking energy: -143.339 Base-Backbone interact. energy: -0.795 local terms energy: -135.788078 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -592.526789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.526789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.619642 (E_RNA) where: Base-Base interactions energy: -429.256 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.123 local terms energy: -163.240672 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -575.076703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.076703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.241723 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.005 local terms energy: -161.766768 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -569.712284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.712284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.212671 (E_RNA) where: Base-Base interactions energy: -411.994 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.001 local terms energy: -158.217720 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -558.627503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.627503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.899209 (E_RNA) where: Base-Base interactions energy: -405.858 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.003 local terms energy: -153.525170 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -561.930730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.930730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.565136 (E_RNA) where: Base-Base interactions energy: -412.471 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.004 local terms energy: -150.090196 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -539.026322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.026322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.237315 (E_RNA) where: Base-Base interactions energy: -398.517 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.580 local terms energy: -141.261907 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -539.789010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.789010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.958473 (E_RNA) where: Base-Base interactions energy: -401.430 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.003 local terms energy: -139.355246 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -537.217718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.217718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.570307 (E_RNA) where: Base-Base interactions energy: -392.543 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.214 local terms energy: -145.357081 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -500.107276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.107276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.282025 (E_RNA) where: Base-Base interactions energy: -359.967 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.186 local terms energy: -140.550309 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -525.628085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.628085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.049961 (E_RNA) where: Base-Base interactions energy: -388.177 where: short stacking energy: -145.363 Base-Backbone interact. energy: -0.580 local terms energy: -137.292907 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -588.499817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.499817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.639323 (E_RNA) where: Base-Base interactions energy: -421.482 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.004 local terms energy: -167.153447 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -571.598844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.598844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.710652 (E_RNA) where: Base-Base interactions energy: -416.816 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.289 local terms energy: -154.604969 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -566.465510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.465510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.507010 (E_RNA) where: Base-Base interactions energy: -410.379 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.002 local terms energy: -157.311462 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.041 (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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -549.326171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.326171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.522807 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.006 local terms energy: -149.663320 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -555.426005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.426005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.038123 (E_RNA) where: Base-Base interactions energy: -401.895 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.004 local terms energy: -154.139373 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -551.554307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.554307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.114290 (E_RNA) where: Base-Base interactions energy: -392.394 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.001 local terms energy: -159.719666 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -534.706169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.706169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.896388 (E_RNA) where: Base-Base interactions energy: -394.873 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.043 local terms energy: -139.980387 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -521.784296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.784296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.269648 (E_RNA) where: Base-Base interactions energy: -377.887 where: short stacking energy: -141.942 Base-Backbone interact. energy: -0.641 local terms energy: -143.741053 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -512.151492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.151492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.490072 (E_RNA) where: Base-Base interactions energy: -377.821 where: short stacking energy: -148.054 Base-Backbone interact. energy: -0.731 local terms energy: -136.513114 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -496.340703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.340703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.687251 (E_RNA) where: Base-Base interactions energy: -368.523 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.003 local terms energy: -129.176615 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -578.466253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.466253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.604184 (E_RNA) where: Base-Base interactions energy: -419.576 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.008 local terms energy: -159.020121 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -572.460662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.460662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706811 (E_RNA) where: Base-Base interactions energy: -413.824 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.156 local terms energy: -158.726594 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -571.116907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.116907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.480522 (E_RNA) where: Base-Base interactions energy: -406.480 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.008 local terms energy: -164.991929 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -572.839757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.839757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.038123 (E_RNA) where: Base-Base interactions energy: -404.758 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.004 local terms energy: -168.276612 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -548.156842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.156842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.736697 (E_RNA) where: Base-Base interactions energy: -392.059 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.332 local terms energy: -156.344938 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -546.964625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.964625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.258735 (E_RNA) where: Base-Base interactions energy: -398.746 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.096 local terms energy: -148.420536 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -537.200636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.200636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.306063 (E_RNA) where: Base-Base interactions energy: -393.467 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.024 local terms energy: -143.814973 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -532.696703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.696703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.938490 (E_RNA) where: Base-Base interactions energy: -395.314 where: short stacking energy: -160.483 Base-Backbone interact. energy: -1.329 local terms energy: -136.295359 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -496.142890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.142890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.464491 (E_RNA) where: Base-Base interactions energy: -374.617 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.081 local terms energy: -121.766878 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -513.038016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.038016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.056627 (E_RNA) where: Base-Base interactions energy: -377.961 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.183 local terms energy: -135.912362 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -581.415772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.415772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.666414 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.022 local terms energy: -165.241784 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -575.925171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.138731 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.398 local terms energy: -163.628813 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -577.680395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.680395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.812221 (E_RNA) where: Base-Base interactions energy: -416.421 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.005 local terms energy: -161.386684 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -551.874312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.874312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.314895 (E_RNA) where: Base-Base interactions energy: -401.252 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.023 local terms energy: -151.039566 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -558.371047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.371047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.671204 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.218 local terms energy: -160.297539 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -552.182379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.182379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.363828 (E_RNA) where: Base-Base interactions energy: -395.772 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.059 local terms energy: -156.532286 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -538.653298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.653298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.991035 (E_RNA) where: Base-Base interactions energy: -386.305 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.033 local terms energy: -152.652220 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -526.063305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.063305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.468321 (E_RNA) where: Base-Base interactions energy: -384.598 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.819 local terms energy: -141.051637 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -511.749842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.749842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.103302 (E_RNA) where: Base-Base interactions energy: -376.114 where: short stacking energy: -143.458 Base-Backbone interact. energy: 0.596 local terms energy: -136.584707 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -508.383663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.383663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.769251 (E_RNA) where: Base-Base interactions energy: -368.125 where: short stacking energy: -137.308 Base-Backbone interact. energy: 0.510 local terms energy: -141.827461 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.386 (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: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -583.636472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.636472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714738 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.234 local terms energy: -160.776298 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -577.826545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.826545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.920178 (E_RNA) where: Base-Base interactions energy: -414.748 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.002 local terms energy: -163.170930 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -570.074287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.074287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.282488 (E_RNA) where: Base-Base interactions energy: -411.731 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.085 local terms energy: -158.927984 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -554.938684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.938684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.869948 (E_RNA) where: Base-Base interactions energy: -402.311 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.018 local terms energy: -153.540709 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -548.813072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.813072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.198338 (E_RNA) where: Base-Base interactions energy: -398.953 where: short stacking energy: -151.138 Base-Backbone interact. energy: 0.304 local terms energy: -150.549200 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -550.514116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.514116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.638536 (E_RNA) where: Base-Base interactions energy: -408.549 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.595 local terms energy: -144.476198 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.982 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -548.144590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.144590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.556673 (E_RNA) where: Base-Base interactions energy: -396.529 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.047 local terms energy: -151.981548 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -523.660092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.660092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.071071 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -160.578 Base-Backbone interact. energy: 2.605 local terms energy: -132.676911 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -509.758834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.758834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.616787 (E_RNA) where: Base-Base interactions energy: -376.483 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.063 local terms energy: -134.070593 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -508.625673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.625673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.700373 (E_RNA) where: Base-Base interactions energy: -370.039 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.922 local terms energy: -138.739053 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -587.673950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.673950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.952097 (E_RNA) where: Base-Base interactions energy: -418.459 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.403 local terms energy: -169.172451 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -576.558257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.558257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.924279 (E_RNA) where: Base-Base interactions energy: -418.262 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.002 local terms energy: -158.660719 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -577.363950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.363950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.506657 (E_RNA) where: Base-Base interactions energy: -417.271 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.004 local terms energy: -160.231673 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -559.514727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.514727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.669037 (E_RNA) where: Base-Base interactions energy: -408.056 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.002 local terms energy: -151.610851 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -559.563299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.563299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.829752 (E_RNA) where: Base-Base interactions energy: -403.042 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.014 local terms energy: -157.952087 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -544.068032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.068032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.757001 (E_RNA) where: Base-Base interactions energy: -399.693 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.329 local terms energy: -144.735272 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -528.128229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.128229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.510267 (E_RNA) where: Base-Base interactions energy: -382.631 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.611 local terms energy: -145.267850 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -526.060401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.060401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.242953 (E_RNA) where: Base-Base interactions energy: -391.373 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.430 local terms energy: -134.440020 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -507.783177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.783177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.937240 (E_RNA) where: Base-Base interactions energy: -376.055 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.243 local terms energy: -131.720816 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -498.661774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.661774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.017857 (E_RNA) where: Base-Base interactions energy: -367.078 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.053 local terms energy: -133.222640 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -567.401515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.401515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.479536 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.191 local terms energy: -151.579918 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.078 (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: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -572.809470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.809470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.008195 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.002 local terms energy: -157.649960 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -570.908174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.908174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.002751 (E_RNA) where: Base-Base interactions energy: -414.278 where: short stacking energy: -163.796 Base-Backbone interact. energy: 0.085 local terms energy: -156.809238 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -572.019626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.019626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.140294 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.001 local terms energy: -157.690816 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -541.811689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.182598 (E_RNA) where: Base-Base interactions energy: -392.388 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.259 local terms energy: -149.535385 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -557.118509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.118509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.451080 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -162.039 Base-Backbone interact. energy: 2.340 local terms energy: -152.308469 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -543.750552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.750552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.142792 (E_RNA) where: Base-Base interactions energy: -398.242 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.012 local terms energy: -145.889072 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -518.527847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.527847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.696238 (E_RNA) where: Base-Base interactions energy: -374.305 where: short stacking energy: -142.287 Base-Backbone interact. energy: -0.417 local terms energy: -143.975043 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -532.840456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.840456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.140754 (E_RNA) where: Base-Base interactions energy: -387.879 where: short stacking energy: -150.186 Base-Backbone interact. energy: -0.047 local terms energy: -145.213946 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -495.390032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.390032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.674329 (E_RNA) where: Base-Base interactions energy: -374.203 where: short stacking energy: -145.544 Base-Backbone interact. energy: -0.175 local terms energy: -121.296630 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -567.797593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.797593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.440464 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.127 local terms energy: -155.305021 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -579.200389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.624110 (E_RNA) where: Base-Base interactions energy: -419.528 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.004 local terms energy: -160.091972 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -569.983694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.983694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.307669 (E_RNA) where: Base-Base interactions energy: -413.282 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.001 local terms energy: -157.547913 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -576.444684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.444684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.925965 (E_RNA) where: Base-Base interactions energy: -412.807 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.005 local terms energy: -164.114705 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -549.034842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.034842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.844482 (E_RNA) where: Base-Base interactions energy: -391.719 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.015 local terms energy: -158.110728 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -546.126789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.126789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.429984 (E_RNA) where: Base-Base interactions energy: -397.083 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.034 local terms energy: -149.312635 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -521.513340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.513340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.968618 (E_RNA) where: Base-Base interactions energy: -381.380 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.019 local terms energy: -140.569133 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -527.049136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.049136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.307390 (E_RNA) where: Base-Base interactions energy: -386.663 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.106 local terms energy: -140.538224 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -508.482777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.482777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.142756 (E_RNA) where: Base-Base interactions energy: -388.762 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.015 local terms energy: -120.365373 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -493.914835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.914835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.911127 (E_RNA) where: Base-Base interactions energy: -362.186 where: short stacking energy: -139.612 Base-Backbone interact. energy: 0.312 local terms energy: -133.227626 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -583.112967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.167866 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.244 local terms energy: -166.998647 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -583.047497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.047497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.218708 (E_RNA) where: Base-Base interactions energy: -415.703 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.577 local terms energy: -166.938825 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -570.429745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.429745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.487781 (E_RNA) where: Base-Base interactions energy: -407.714 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.001 local terms energy: -163.002623 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -561.326877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.567110 (E_RNA) where: Base-Base interactions energy: -410.763 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.678 local terms energy: -150.126476 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -544.550987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.771286 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.250 local terms energy: -150.803297 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -539.244587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.244587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.328609 (E_RNA) where: Base-Base interactions energy: -394.298 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.103 local terms energy: -144.927397 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -531.691521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.691521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.995121 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.343 local terms energy: -148.559770 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -507.975234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.975234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.515782 (E_RNA) where: Base-Base interactions energy: -371.521 where: short stacking energy: -144.236 Base-Backbone interact. energy: -0.104 local terms energy: -136.890752 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -526.700458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.700458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.870980 (E_RNA) where: Base-Base interactions energy: -384.090 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.002 local terms energy: -142.778177 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -494.064491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.064491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.940742 (E_RNA) where: Base-Base interactions energy: -367.599 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.138 local terms energy: -127.203342 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -583.997501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.997501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.179058 (E_RNA) where: Base-Base interactions energy: -418.256 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.239 local terms energy: -165.683584 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -589.757599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.757599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.829521 (E_RNA) where: Base-Base interactions energy: -425.774 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.004 local terms energy: -164.051424 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -575.050455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.050455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.268135 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.005 local terms energy: -159.821015 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -567.076948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.076948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.372560 (E_RNA) where: Base-Base interactions energy: -410.010 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.014 local terms energy: -157.347816 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -553.847852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.123996 (E_RNA) where: Base-Base interactions energy: -405.500 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.002 local terms energy: -148.621485 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -540.652405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.652405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.039942 (E_RNA) where: Base-Base interactions energy: -389.101 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.040 local terms energy: -151.899412 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -519.224019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.224019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.582419 (E_RNA) where: Base-Base interactions energy: -383.820 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.055 local terms energy: -135.707323 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -522.153811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.153811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.391047 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.013 local terms energy: -126.748204 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -516.726212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.726212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.972169 (E_RNA) where: Base-Base interactions energy: -374.181 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.016 local terms energy: -142.775399 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -514.330417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.330417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.664913 (E_RNA) where: Base-Base interactions energy: -377.775 where: short stacking energy: -142.410 Base-Backbone interact. energy: -0.013 local terms energy: -137.316517 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -576.344140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.344140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.901759 (E_RNA) where: Base-Base interactions energy: -414.969 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.002 local terms energy: -162.553458 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -567.160903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.160903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.368690 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.039 local terms energy: -162.469767 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -569.333081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.333081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.392761 (E_RNA) where: Base-Base interactions energy: -411.756 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.006 local terms energy: -157.631024 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -563.140948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.140948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.485818 (E_RNA) where: Base-Base interactions energy: -402.828 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.130 local terms energy: -160.527072 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -546.708471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.708471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.052941 (E_RNA) where: Base-Base interactions energy: -394.191 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.142 local terms energy: -153.322424 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.344 (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: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -554.516585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.516585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.606305 (E_RNA) where: Base-Base interactions energy: -406.601 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.001 local terms energy: -148.004298 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -550.395346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.395346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.773238 (E_RNA) where: Base-Base interactions energy: -398.388 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.079 local terms energy: -152.306275 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -515.629881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.629881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.181303 (E_RNA) where: Base-Base interactions energy: -367.416 where: short stacking energy: -144.307 Base-Backbone interact. energy: -0.005 local terms energy: -148.760993 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -508.216308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.216308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.739817 (E_RNA) where: Base-Base interactions energy: -375.332 where: short stacking energy: -143.128 Base-Backbone interact. energy: -0.382 local terms energy: -133.025091 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -498.672008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.672008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.325722 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -151.037 Base-Backbone interact. energy: -0.166 local terms energy: -123.184324 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -590.500708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.500708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.582525 (E_RNA) where: Base-Base interactions energy: -422.685 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.765 local terms energy: -167.131957 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -574.354962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.354962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.948225 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.082 local terms energy: -160.471071 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -571.819708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.819708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.969830 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.002 local terms energy: -160.128678 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -562.153148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.153148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.359947 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.001 local terms energy: -162.667445 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -555.122246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.122246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.460750 (E_RNA) where: Base-Base interactions energy: -408.046 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.004 local terms energy: -147.411365 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -531.891937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.891937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.253774 (E_RNA) where: Base-Base interactions energy: -396.742 where: short stacking energy: -150.879 Base-Backbone interact. energy: 0.502 local terms energy: -136.013445 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -550.812747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.812747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.968509 (E_RNA) where: Base-Base interactions energy: -402.312 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.588 local terms energy: -148.748516 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -522.020248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.020248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.392408 (E_RNA) where: Base-Base interactions energy: -380.095 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.004 local terms energy: -143.528461 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -511.405046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.405046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.659534 (E_RNA) where: Base-Base interactions energy: -381.138 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.050 local terms energy: -130.471394 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -491.962764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.962764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.408874 (E_RNA) where: Base-Base interactions energy: -365.047 where: short stacking energy: -137.148 Base-Backbone interact. energy: -0.578 local terms energy: -128.949386 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -583.453222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.453222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834200 (E_RNA) where: Base-Base interactions energy: -418.222 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.001 local terms energy: -165.611158 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -581.100999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.100999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575407 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.006 local terms energy: -171.045184 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -576.546642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.546642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.596889 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.324 local terms energy: -162.529477 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -557.283837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.283837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365421 (E_RNA) where: Base-Base interactions energy: -397.993 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.631 local terms energy: -158.885388 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -544.017285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.017285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.400880 (E_RNA) where: Base-Base interactions energy: -393.403 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.009 local terms energy: -150.988012 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -540.632918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.632918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.943325 (E_RNA) where: Base-Base interactions energy: -398.074 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.012 local terms energy: -142.856927 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -553.075071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.075071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.547703 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.003 local terms energy: -153.103572 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -525.832828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.832828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.259548 (E_RNA) where: Base-Base interactions energy: -401.137 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.005 local terms energy: -125.579362 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -503.051496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.051496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.254629 (E_RNA) where: Base-Base interactions energy: -369.870 where: short stacking energy: -142.488 Base-Backbone interact. energy: -0.151 local terms energy: -133.233570 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -510.179555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.179555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.473314 (E_RNA) where: Base-Base interactions energy: -371.271 where: short stacking energy: -145.653 Base-Backbone interact. energy: -0.004 local terms energy: -139.346871 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -587.272251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.272251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.490381 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.008 local terms energy: -170.871465 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -574.429379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.429379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.871742 (E_RNA) where: Base-Base interactions energy: -416.259 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.293 local terms energy: -158.319702 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -574.773670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.773670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.993058 (E_RNA) where: Base-Base interactions energy: -413.282 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.157 local terms energy: -161.553335 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -558.664792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.664792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.681380 (E_RNA) where: Base-Base interactions energy: -405.787 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.581 local terms energy: -152.313012 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -546.937727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.937727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.046202 (E_RNA) where: Base-Base interactions energy: -395.879 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.003 local terms energy: -151.175961 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -545.181795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.181795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.373244 (E_RNA) where: Base-Base interactions energy: -405.492 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.231 local terms energy: -139.649490 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -530.533242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.533242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.053039 (E_RNA) where: Base-Base interactions energy: -388.644 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.045 local terms energy: -142.623456 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -528.820243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.820243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243559 (E_RNA) where: Base-Base interactions energy: -378.316 where: short stacking energy: -151.847 Base-Backbone interact. energy: -0.003 local terms energy: -150.924651 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -517.428267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.428267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.740899 (E_RNA) where: Base-Base interactions energy: -380.578 where: short stacking energy: -143.595 Base-Backbone interact. energy: -0.197 local terms energy: -136.966256 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -500.030221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.030221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.893110 (E_RNA) where: Base-Base interactions energy: -359.628 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.685 local terms energy: -140.922567 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -580.999786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.999786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.113778 (E_RNA) where: Base-Base interactions energy: -417.738 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.023 local terms energy: -163.353256 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -576.422248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.422248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.755925 (E_RNA) where: Base-Base interactions energy: -421.862 where: short stacking energy: -168.012 Base-Backbone interact. energy: 2.619 local terms energy: -157.512922 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -567.026184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.026184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.244386 (E_RNA) where: Base-Base interactions energy: -411.559 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.487 local terms energy: -155.198423 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -560.970352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.970352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.117317 (E_RNA) where: Base-Base interactions energy: -410.497 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.377 local terms energy: -150.243291 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -556.916429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.916429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.314787 (E_RNA) where: Base-Base interactions energy: -403.514 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.008 local terms energy: -153.792428 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -546.429068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.429068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.519088 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.001 local terms energy: -133.562351 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -544.604333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.604333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.897591 (E_RNA) where: Base-Base interactions energy: -387.583 where: short stacking energy: -149.664 Base-Backbone interact. energy: 0.465 local terms energy: -157.779086 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -536.674107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.674107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.956912 (E_RNA) where: Base-Base interactions energy: -401.178 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.004 local terms energy: -136.112259 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -508.252068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.252068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.524458 (E_RNA) where: Base-Base interactions energy: -387.737 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.222 local terms energy: -120.565103 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -514.907515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.907515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.620996 (E_RNA) where: Base-Base interactions energy: -374.687 where: short stacking energy: -141.118 Base-Backbone interact. energy: -0.006 local terms energy: -140.928093 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -579.205496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.205496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.485999 (E_RNA) where: Base-Base interactions energy: -416.743 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.280 local terms energy: -162.462515 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -584.302677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.302677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.615564 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.091 local terms energy: -165.389632 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -570.555834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.555834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.710931 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.281 local terms energy: -161.251824 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -571.656694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.656694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.887362 (E_RNA) where: Base-Base interactions energy: -411.081 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.002 local terms energy: -160.803652 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -559.927470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.415857 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.767 local terms energy: -151.182254 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -546.609156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.609156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.175538 (E_RNA) where: Base-Base interactions energy: -400.814 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.560 local terms energy: -145.801383 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -540.370449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.370449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.966500 (E_RNA) where: Base-Base interactions energy: -400.701 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.085 local terms energy: -142.667406 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -540.950978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.950978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.665623 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.577 local terms energy: -148.413466 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -518.819566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.819566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.373975 (E_RNA) where: Base-Base interactions energy: -374.307 where: short stacking energy: -148.318 Base-Backbone interact. energy: -0.297 local terms energy: -144.770164 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -485.470985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.470985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.843855 (E_RNA) where: Base-Base interactions energy: -362.532 where: short stacking energy: -135.850 Base-Backbone interact. energy: -0.406 local terms energy: -123.906259 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -580.100940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.100940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.372927 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.033 local terms energy: -159.430232 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -578.573789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.573789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.758217 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.000 local terms energy: -165.516540 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.184 (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: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -571.236019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.439160 (E_RNA) where: Base-Base interactions energy: -412.631 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.007 local terms energy: -158.801758 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -567.589302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.589302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.982216 (E_RNA) where: Base-Base interactions energy: -409.280 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.051 local terms energy: -158.651326 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -553.925102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.925102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.408985 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -154.830 Base-Backbone interact. energy: -0.219 local terms energy: -154.057515 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -546.460743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.460743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.908076 (E_RNA) where: Base-Base interactions energy: -399.774 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.002 local terms energy: -147.132258 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -538.223382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.223382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.581223 (E_RNA) where: Base-Base interactions energy: -389.149 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.002 local terms energy: -149.430004 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -525.536116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.536116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.918924 (E_RNA) where: Base-Base interactions energy: -384.069 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.001 local terms energy: -141.848643 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -501.714476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.714476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.133123 (E_RNA) where: Base-Base interactions energy: -364.721 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.003 local terms energy: -138.417819 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -503.332906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.332906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.918093 (E_RNA) where: Base-Base interactions energy: -367.363 where: short stacking energy: -141.402 Base-Backbone interact. energy: -0.281 local terms energy: -136.274604 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -589.862204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.862204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.943151 (E_RNA) where: Base-Base interactions energy: -431.649 where: short stacking energy: -172.112 Base-Backbone interact. energy: -0.000 local terms energy: -158.294289 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -583.709149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.709149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927951 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -174.225 Base-Backbone interact. energy: -0.051 local terms energy: -157.903275 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -559.128875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.128875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.295847 (E_RNA) where: Base-Base interactions energy: -400.843 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.038 local terms energy: -158.415499 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -574.118066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.118066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.199564 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.001 local terms energy: -162.258586 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -543.060496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.060496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.154751 (E_RNA) where: Base-Base interactions energy: -391.315 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.042 local terms energy: -151.798314 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -557.889560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.889560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.129917 (E_RNA) where: Base-Base interactions energy: -399.596 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.007 local terms energy: -159.765786 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -549.562879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.562879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.734234 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.003 local terms energy: -140.143510 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -530.049202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.049202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.097092 (E_RNA) where: Base-Base interactions energy: -388.819 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.128 local terms energy: -141.149737 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -503.686345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.686345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.613440 (E_RNA) where: Base-Base interactions energy: -367.937 where: short stacking energy: -147.147 Base-Backbone interact. energy: -0.257 local terms energy: -137.909993 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -508.590313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.590313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.282494 (E_RNA) where: Base-Base interactions energy: -371.953 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.056 local terms energy: -137.273452 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -585.593468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.593468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.912081 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.289 local terms energy: -167.506355 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -582.017362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.017362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.099756 (E_RNA) where: Base-Base interactions energy: -416.139 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.002 local terms energy: -166.815524 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -555.015444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.015444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.274976 (E_RNA) where: Base-Base interactions energy: -402.067 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.003 local terms energy: -153.487522 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -549.644779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.644779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.206121 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.005 local terms energy: -138.936478 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -561.501820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.501820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.879262 (E_RNA) where: Base-Base interactions energy: -400.183 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.082 local terms energy: -161.614609 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -556.870062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.249950 (E_RNA) where: Base-Base interactions energy: -392.676 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.002 local terms energy: -164.572059 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -551.660859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.660859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.786207 (E_RNA) where: Base-Base interactions energy: -404.746 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.023 local terms energy: -147.017227 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -525.828101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.828101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.834570 (E_RNA) where: Base-Base interactions energy: -390.490 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.237 local terms energy: -136.107299 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -517.878194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.878194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.530510 (E_RNA) where: Base-Base interactions energy: -384.308 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.734 local terms energy: -133.488924 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -484.670145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.670145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.708743 (E_RNA) where: Base-Base interactions energy: -363.852 where: short stacking energy: -141.171 Base-Backbone interact. energy: -0.179 local terms energy: -121.520199 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -13.044 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -587.192392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.192392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.406797 (E_RNA) where: Base-Base interactions energy: -423.430 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.412 local terms energy: -163.774391 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.214 (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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -573.554157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.554157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.818958 (E_RNA) where: Base-Base interactions energy: -413.249 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.042 local terms energy: -161.439392 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -553.842645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.842645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.984355 (E_RNA) where: Base-Base interactions energy: -400.397 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.053 local terms energy: -153.534561 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -564.498008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.498008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.599911 (E_RNA) where: Base-Base interactions energy: -410.975 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.246 local terms energy: -154.430224 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -569.978525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.978525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.543471 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.246 local terms energy: -163.761898 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -540.244973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.244973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.777244 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.684 local terms energy: -146.837474 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -551.899050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.899050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.147552 (E_RNA) where: Base-Base interactions energy: -404.371 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.124 local terms energy: -147.652493 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -543.735040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.735040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.864925 (E_RNA) where: Base-Base interactions energy: -397.282 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.011 local terms energy: -146.571935 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -518.958078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.958078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.060501 (E_RNA) where: Base-Base interactions energy: -378.910 where: short stacking energy: -142.063 Base-Backbone interact. energy: -0.403 local terms energy: -139.747853 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -497.089753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.089753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.863127 (E_RNA) where: Base-Base interactions energy: -363.264 where: short stacking energy: -147.529 Base-Backbone interact. energy: -1.155 local terms energy: -133.444069 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -581.428906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.428906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.726943 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.122 local terms energy: -166.915767 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -573.141756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.330486 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.048 local terms energy: -154.706643 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -569.715447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.715447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.857940 (E_RNA) where: Base-Base interactions energy: -417.895 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.003 local terms energy: -151.960141 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -557.977212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.977212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.249558 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.001 local terms energy: -148.956841 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -552.893450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.893450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.202726 (E_RNA) where: Base-Base interactions energy: -407.235 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.010 local terms energy: -145.957028 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -548.288288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.288288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.361833 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.042 local terms energy: -151.573348 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -540.443279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.443279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.740139 (E_RNA) where: Base-Base interactions energy: -392.615 where: short stacking energy: -150.899 Base-Backbone interact. energy: -0.044 local terms energy: -148.114072 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -531.887988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.887988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.264174 (E_RNA) where: Base-Base interactions energy: -379.891 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.002 local terms energy: -152.370802 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -518.197395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.197395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.478182 (E_RNA) where: Base-Base interactions energy: -383.725 where: short stacking energy: -147.178 Base-Backbone interact. energy: -0.014 local terms energy: -134.739324 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -508.664148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.664148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.947890 (E_RNA) where: Base-Base interactions energy: -375.160 where: short stacking energy: -141.008 Base-Backbone interact. energy: -0.315 local terms energy: -133.472966 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -582.175093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.175093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.331804 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.001 local terms energy: -163.622163 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -582.251549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.251549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.619189 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.002 local terms energy: -164.750574 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -574.291453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.291453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.468107 (E_RNA) where: Base-Base interactions energy: -421.078 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.241 local terms energy: -153.149381 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -559.763541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.763541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.451065 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.002 local terms energy: -152.183598 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -553.704927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.704927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.913574 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.016 local terms energy: -149.721920 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -549.329796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.329796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.656542 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.136 local terms energy: -157.721395 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -533.031695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.031695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.502390 (E_RNA) where: Base-Base interactions energy: -381.008 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.003 local terms energy: -152.491403 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -528.710777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.710777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.189075 (E_RNA) where: Base-Base interactions energy: -374.208 where: short stacking energy: -144.136 Base-Backbone interact. energy: -0.031 local terms energy: -154.950005 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -523.977116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.977116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.616908 (E_RNA) where: Base-Base interactions energy: -382.653 where: short stacking energy: -144.959 Base-Backbone interact. energy: -0.254 local terms energy: -141.709814 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -500.239248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.239248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.893855 (E_RNA) where: Base-Base interactions energy: -370.386 where: short stacking energy: -138.921 Base-Backbone interact. energy: -0.200 local terms energy: -130.832251 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.655 (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: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -589.449489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.449489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.862086 (E_RNA) where: Base-Base interactions energy: -418.867 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.002 local terms energy: -170.993285 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -582.034817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.034817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.355765 (E_RNA) where: Base-Base interactions energy: -420.074 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.166 local terms energy: -162.294434 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -565.387348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.387348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.593258 (E_RNA) where: Base-Base interactions energy: -414.007 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.046 local terms energy: -151.540019 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -560.289845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.289845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.416806 (E_RNA) where: Base-Base interactions energy: -405.451 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.001 local terms energy: -154.964429 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -548.789813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.789813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.030175 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.010 local terms energy: -150.025986 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -548.934185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.934185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.138758 (E_RNA) where: Base-Base interactions energy: -401.614 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.049 local terms energy: -149.173567 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -528.470940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.470940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.781917 (E_RNA) where: Base-Base interactions energy: -386.909 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.001 local terms energy: -141.872219 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -532.798245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.798245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.246406 (E_RNA) where: Base-Base interactions energy: -385.149 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.012 local terms energy: -148.085973 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -527.448411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.448411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.990589 (E_RNA) where: Base-Base interactions energy: -391.213 where: short stacking energy: -159.357 Base-Backbone interact. energy: 0.225 local terms energy: -137.001928 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -525.157993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.157993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.886226 (E_RNA) where: Base-Base interactions energy: -397.313 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.097 local terms energy: -128.476149 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -577.349742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.349742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.654304 (E_RNA) where: Base-Base interactions energy: -414.141 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.375 local terms energy: -163.138332 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -582.878405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.878405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.189137 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.001 local terms energy: -162.846914 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -574.006242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.006242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.177302 (E_RNA) where: Base-Base interactions energy: -411.026 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.468 local terms energy: -162.683323 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -568.462692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.462692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.607298 (E_RNA) where: Base-Base interactions energy: -410.375 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.561 local terms energy: -157.670798 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -543.112399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.112399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.231646 (E_RNA) where: Base-Base interactions energy: -392.321 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.404 local terms energy: -150.506611 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -556.398791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.398791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.630398 (E_RNA) where: Base-Base interactions energy: -403.399 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.000 local terms energy: -153.230966 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -539.653315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.653315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.008500 (E_RNA) where: Base-Base interactions energy: -388.036 where: short stacking energy: -153.491 Base-Backbone interact. energy: -0.201 local terms energy: -151.770802 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -517.144794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.144794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.450897 (E_RNA) where: Base-Base interactions energy: -381.069 where: short stacking energy: -150.294 Base-Backbone interact. energy: -0.109 local terms energy: -136.273794 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -502.374821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.374821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.588625 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -143.475 Base-Backbone interact. energy: -0.297 local terms energy: -124.892990 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -502.768333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.768333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.806564 (E_RNA) where: Base-Base interactions energy: -367.318 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.243 local terms energy: -136.244726 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -585.709380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.709380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.815967 (E_RNA) where: Base-Base interactions energy: -421.882 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.003 local terms energy: -163.931353 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -568.350987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.350987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.931315 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.011 local terms energy: -162.474793 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -579.401817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.401817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.495450 (E_RNA) where: Base-Base interactions energy: -424.470 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.157 local terms energy: -154.867508 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -564.475361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.475361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.817251 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.307 local terms energy: -153.139145 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -550.390402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.390402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.484076 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.009 local terms energy: -153.454391 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -539.823814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.823814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.154278 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.045 local terms energy: -138.276635 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -536.703911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.703911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.299931 (E_RNA) where: Base-Base interactions energy: -387.978 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.019 local terms energy: -149.302842 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -522.263123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.263123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.893614 (E_RNA) where: Base-Base interactions energy: -376.160 where: short stacking energy: -146.421 Base-Backbone interact. energy: -0.005 local terms energy: -146.728798 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -515.812825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.812825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.424501 (E_RNA) where: Base-Base interactions energy: -379.424 where: short stacking energy: -145.055 Base-Backbone interact. energy: -0.038 local terms energy: -136.961837 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -502.050194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.050194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.211983 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -148.134 Base-Backbone interact. energy: 0.166 local terms energy: -116.443276 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -584.960432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.960432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.414866 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -174.334 Base-Backbone interact. energy: -0.290 local terms energy: -163.937489 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -578.400354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.400354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.653633 (E_RNA) where: Base-Base interactions energy: -412.188 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.001 local terms energy: -167.108117 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -572.972524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.972524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.171269 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.004 local terms energy: -152.892572 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -561.735379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.735379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.866124 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.243 local terms energy: -158.429667 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -552.543772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.543772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.864867 (E_RNA) where: Base-Base interactions energy: -406.884 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.129 local terms energy: -146.135086 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -550.733547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.733547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.921133 (E_RNA) where: Base-Base interactions energy: -394.569 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.021 local terms energy: -156.330503 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -523.031918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.031918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.443780 (E_RNA) where: Base-Base interactions energy: -388.399 where: short stacking energy: -148.476 Base-Backbone interact. energy: -0.680 local terms energy: -134.364560 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -531.424260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.424260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.632270 (E_RNA) where: Base-Base interactions energy: -391.530 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.190 local terms energy: -139.912296 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -518.852226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.852226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.630534 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -143.744 Base-Backbone interact. energy: -0.006 local terms energy: -139.890092 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -506.324330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.324330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.641587 (E_RNA) where: Base-Base interactions energy: -375.012 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.309 local terms energy: -131.320832 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -575.511395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.511395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.760102 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.013 local terms energy: -162.375891 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -589.391181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.391181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716300 (E_RNA) where: Base-Base interactions energy: -417.838 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.190 local terms energy: -171.688307 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -562.794392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.794392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.049802 (E_RNA) where: Base-Base interactions energy: -413.470 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.062 local terms energy: -150.148735 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -564.783675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.783675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.335715 (E_RNA) where: Base-Base interactions energy: -407.526 where: short stacking energy: -159.797 Base-Backbone interact. energy: 0.033 local terms energy: -157.842540 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -564.278265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.278265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.968654 (E_RNA) where: Base-Base interactions energy: -408.495 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.001 local terms energy: -156.472178 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -541.504352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.504352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.013495 (E_RNA) where: Base-Base interactions energy: -396.052 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.155 local terms energy: -145.806711 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -539.555730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.555730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.947374 (E_RNA) where: Base-Base interactions energy: -395.783 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.001 local terms energy: -144.163583 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -530.555239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.555239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.972275 (E_RNA) where: Base-Base interactions energy: -403.719 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.026 local terms energy: -127.408919 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -520.486358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.486358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.064856 (E_RNA) where: Base-Base interactions energy: -388.857 where: short stacking energy: -149.452 Base-Backbone interact. energy: 0.015 local terms energy: -132.222655 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -491.266871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.266871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.949961 (E_RNA) where: Base-Base interactions energy: -363.100 where: short stacking energy: -138.226 Base-Backbone interact. energy: -0.002 local terms energy: -128.848160 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -575.361901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.361901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.429539 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.019 local terms energy: -160.215002 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -578.936252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.936252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991649 (E_RNA) where: Base-Base interactions energy: -413.872 where: short stacking energy: -165.179 Base-Backbone interact. energy: 1.608 local terms energy: -166.727855 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -558.745101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.745101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.815293 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -153.910 Base-Backbone interact. energy: -0.041 local terms energy: -159.908596 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -551.768552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.768552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.034720 (E_RNA) where: Base-Base interactions energy: -407.785 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.048 local terms energy: -144.201326 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -556.613366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.613366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.998976 (E_RNA) where: Base-Base interactions energy: -394.052 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.244 local terms energy: -162.702637 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -554.545421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.545421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.611735 (E_RNA) where: Base-Base interactions energy: -404.444 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.000 local terms energy: -150.218431 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -544.620062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.620062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.057200 (E_RNA) where: Base-Base interactions energy: -399.841 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.099 local terms energy: -145.267504 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -518.299739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.299739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.436332 (E_RNA) where: Base-Base interactions energy: -369.147 where: short stacking energy: -139.634 Base-Backbone interact. energy: -0.118 local terms energy: -149.172611 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -522.997052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.997052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.792725 (E_RNA) where: Base-Base interactions energy: -379.068 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.217 local terms energy: -146.502019 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -490.843904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.843904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.967910 (E_RNA) where: Base-Base interactions energy: -364.140 where: short stacking energy: -144.591 Base-Backbone interact. energy: -0.004 local terms energy: -126.823778 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -586.300828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.300828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.529807 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.000 local terms energy: -170.257324 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -577.991037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.991037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358017 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -163.460 Base-Backbone interact. energy: -1.094 local terms energy: -161.320344 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -556.558724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.558724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.703716 (E_RNA) where: Base-Base interactions energy: -401.461 where: short stacking energy: -154.384 Base-Backbone interact. energy: -0.016 local terms energy: -155.226710 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -555.515765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.515765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.598357 (E_RNA) where: Base-Base interactions energy: -409.844 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.225 local terms energy: -145.529308 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -540.905259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.905259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.097734 (E_RNA) where: Base-Base interactions energy: -397.707 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.148 local terms energy: -143.242689 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -558.171759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.171759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.569059 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.124 local terms energy: -147.381684 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -534.622491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.622491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.080282 (E_RNA) where: Base-Base interactions energy: -383.480 where: short stacking energy: -154.599 Base-Backbone interact. energy: 0.304 local terms energy: -151.904375 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -532.389672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.389672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.922999 (E_RNA) where: Base-Base interactions energy: -385.785 where: short stacking energy: -151.055 Base-Backbone interact. energy: -0.795 local terms energy: -146.342747 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -514.058455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.058455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.194308 (E_RNA) where: Base-Base interactions energy: -388.538 where: short stacking energy: -150.590 Base-Backbone interact. energy: -0.414 local terms energy: -125.860778 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -492.661246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.661246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.704357 (E_RNA) where: Base-Base interactions energy: -374.987 where: short stacking energy: -143.285 Base-Backbone interact. energy: -0.326 local terms energy: -117.391042 where: bonds (distance) C4'-P energy: -5.008 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -594.702440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.702440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.779881 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -175.131 Base-Backbone interact. energy: -0.001 local terms energy: -159.967998 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -581.559121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.559121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.241613 (E_RNA) where: Base-Base interactions energy: -422.563 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.003 local terms energy: -159.676087 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -555.633538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.633538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.682842 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.159 local terms energy: -153.786877 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -561.972809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.972809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.281202 (E_RNA) where: Base-Base interactions energy: -400.029 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.246 local terms energy: -162.006153 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -553.807347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.807347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.150475 (E_RNA) where: Base-Base interactions energy: -399.165 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.280 local terms energy: -154.705671 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -549.869400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.869400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944788 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.239 local terms energy: -157.582657 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -531.312288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.312288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.894494 (E_RNA) where: Base-Base interactions energy: -393.502 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.002 local terms energy: -139.628717 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -517.770904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.770904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.597101 (E_RNA) where: Base-Base interactions energy: -378.368 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.113 local terms energy: -140.116674 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -528.497095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.497095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.278663 (E_RNA) where: Base-Base interactions energy: -391.124 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.011 local terms energy: -138.143693 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -486.505421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.505421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.769699 (E_RNA) where: Base-Base interactions energy: -362.143 where: short stacking energy: -140.835 Base-Backbone interact. energy: 0.132 local terms energy: -124.758905 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -578.056770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.056770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.281618 (E_RNA) where: Base-Base interactions energy: -412.550 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.001 local terms energy: -165.729821 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -582.920151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.920151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.164403 (E_RNA) where: Base-Base interactions energy: -424.564 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.138 local terms energy: -158.462393 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -575.049573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.049573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.462265 (E_RNA) where: Base-Base interactions energy: -407.395 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.077 local terms energy: -167.990983 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -559.839977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.839977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.984230 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.000 local terms energy: -153.788461 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -558.131100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.131100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.524930 (E_RNA) where: Base-Base interactions energy: -400.640 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.015 local terms energy: -157.869315 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -552.604658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.604658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.718752 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.009 local terms energy: -149.698979 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -542.378700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.378700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.561501 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.211 local terms energy: -138.208021 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -527.787568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.787568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.981649 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -144.659 Base-Backbone interact. energy: -0.049 local terms energy: -149.937841 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -533.825373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.825373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.285443 (E_RNA) where: Base-Base interactions energy: -383.341 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.041 local terms energy: -150.903097 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -479.307018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.307018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.089086 (E_RNA) where: Base-Base interactions energy: -353.158 where: short stacking energy: -140.203 Base-Backbone interact. energy: -0.614 local terms energy: -126.317054 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -576.737465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.737465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.935846 (E_RNA) where: Base-Base interactions energy: -420.256 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.003 local terms energy: -156.676440 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -577.255071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.255071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.637416 (E_RNA) where: Base-Base interactions energy: -419.916 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.129 local terms energy: -157.592424 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -565.094566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.094566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.317955 (E_RNA) where: Base-Base interactions energy: -415.617 where: short stacking energy: -166.578 Base-Backbone interact. energy: 2.868 local terms energy: -152.568700 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -554.496211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.496211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.682409 (E_RNA) where: Base-Base interactions energy: -406.412 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.591 local terms energy: -147.678999 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -557.563401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.563401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.044219 (E_RNA) where: Base-Base interactions energy: -402.752 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.037 local terms energy: -155.255099 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -547.848881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.848881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.083273 (E_RNA) where: Base-Base interactions energy: -394.669 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.081 local terms energy: -153.333347 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -530.750665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.750665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.848868 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -146.751 Base-Backbone interact. energy: -0.140 local terms energy: -142.744313 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -535.402254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.402254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.659620 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.129 local terms energy: -144.179486 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -505.033391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.033391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.961715 (E_RNA) where: Base-Base interactions energy: -378.053 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.008 local terms energy: -127.901626 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -482.814902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.814902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.460252 (E_RNA) where: Base-Base interactions energy: -346.095 where: short stacking energy: -126.440 Base-Backbone interact. energy: -0.267 local terms energy: -137.098321 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -580.182798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.182798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.620551 (E_RNA) where: Base-Base interactions energy: -420.291 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.085 local terms energy: -160.244332 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -582.754136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.859509 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.868 local terms energy: -164.345421 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -575.290660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.503942 (E_RNA) where: Base-Base interactions energy: -415.353 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.253 local terms energy: -159.897742 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -545.190987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.190987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.853216 (E_RNA) where: Base-Base interactions energy: -397.028 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.053 local terms energy: -148.771488 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -554.981862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.981862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.122577 (E_RNA) where: Base-Base interactions energy: -406.401 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.169 local terms energy: -148.553050 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -542.126359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.126359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.400690 (E_RNA) where: Base-Base interactions energy: -389.912 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.001 local terms energy: -152.487191 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -541.750674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.750674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.346291 (E_RNA) where: Base-Base interactions energy: -392.742 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.015 local terms energy: -149.588828 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -539.683506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.683506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.825968 (E_RNA) where: Base-Base interactions energy: -392.466 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.004 local terms energy: -147.355711 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -512.084478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.084478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.257823 (E_RNA) where: Base-Base interactions energy: -379.661 where: short stacking energy: -145.762 Base-Backbone interact. energy: 0.519 local terms energy: -133.116051 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -485.645831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.645831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.460696 (E_RNA) where: Base-Base interactions energy: -363.389 where: short stacking energy: -146.480 Base-Backbone interact. energy: -0.124 local terms energy: -122.947164 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -583.677744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.677744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.812912 (E_RNA) where: Base-Base interactions energy: -414.857 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.000 local terms energy: -168.955399 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -574.574412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.574412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.763762 (E_RNA) where: Base-Base interactions energy: -411.514 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.208 local terms energy: -163.041873 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -564.071590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.071590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.400823 (E_RNA) where: Base-Base interactions energy: -412.590 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.137 local terms energy: -151.674457 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -558.676222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.676222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.063297 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.006 local terms energy: -150.651795 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -542.830246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.830246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.255534 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.013 local terms energy: -136.803886 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -533.969437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.969437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.270442 (E_RNA) where: Base-Base interactions energy: -388.432 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.044 local terms energy: -145.794833 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -538.375723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.375723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.588994 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.019 local terms energy: -140.395706 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -524.125569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.125569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.886361 (E_RNA) where: Base-Base interactions energy: -391.077 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.253 local terms energy: -133.556371 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -519.432065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.432065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.029342 (E_RNA) where: Base-Base interactions energy: -377.966 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.005 local terms energy: -142.058789 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -487.502700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.502700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.846628 (E_RNA) where: Base-Base interactions energy: -357.097 where: short stacking energy: -138.778 Base-Backbone interact. energy: -0.001 local terms energy: -133.294588 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.546 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -585.169203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.169203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.343158 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.001 local terms energy: -162.014844 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -581.387928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.387928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712811 (E_RNA) where: Base-Base interactions energy: -416.672 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.000 local terms energy: -165.040159 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -570.746305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.746305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070988 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.011 local terms energy: -154.849764 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -566.933623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.933623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481624 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.576 local terms energy: -157.465580 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -553.818182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.818182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.053514 (E_RNA) where: Base-Base interactions energy: -403.080 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.001 local terms energy: -150.972631 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -542.606992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.606992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.037613 (E_RNA) where: Base-Base interactions energy: -395.863 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.069 local terms energy: -147.105821 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -526.742837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.742837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.994000 (E_RNA) where: Base-Base interactions energy: -379.212 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.834 local terms energy: -146.947281 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -518.754716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.754716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.034483 (E_RNA) where: Base-Base interactions energy: -379.692 where: short stacking energy: -145.557 Base-Backbone interact. energy: -0.037 local terms energy: -139.305565 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -521.490854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.490854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.311741 (E_RNA) where: Base-Base interactions energy: -392.711 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.081 local terms energy: -129.520305 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -492.868036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.868036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.064388 (E_RNA) where: Base-Base interactions energy: -356.456 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.635 local terms energy: -136.973150 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 1.196 (S_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: 295 Temperature: 0.900000 Total energy: -575.848399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.848399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.302768 (E_RNA) where: Base-Base interactions energy: -415.988 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.069 local terms energy: -160.245626 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -571.588815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.623712 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.002 local terms energy: -150.984168 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -572.852778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.852778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.195998 (E_RNA) where: Base-Base interactions energy: -407.870 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.156 local terms energy: -165.169878 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -556.126527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.126527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.276047 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -158.958 Base-Backbone interact. energy: 0.170 local terms energy: -150.213565 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -557.935034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.935034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.190064 (E_RNA) where: Base-Base interactions energy: -401.556 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.015 local terms energy: -156.619116 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -551.361027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.361027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.518567 (E_RNA) where: Base-Base interactions energy: -402.014 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.067 local terms energy: -149.437365 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -527.056522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.056522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.309009 (E_RNA) where: Base-Base interactions energy: -390.752 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.257 local terms energy: -136.300201 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -519.993149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.993149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.050154 (E_RNA) where: Base-Base interactions energy: -387.490 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.187 local terms energy: -132.373087 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -506.248128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.248128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.383995 (E_RNA) where: Base-Base interactions energy: -370.921 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.017 local terms energy: -135.445417 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -497.175398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.175398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.446281 (E_RNA) where: Base-Base interactions energy: -371.454 where: short stacking energy: -136.069 Base-Backbone interact. energy: -0.026 local terms energy: -125.966660 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -582.977350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.977350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.153368 (E_RNA) where: Base-Base interactions energy: -418.251 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.002 local terms energy: -165.138959 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.176 (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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -582.860486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.860486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.050012 (E_RNA) where: Base-Base interactions energy: -417.145 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.000 local terms energy: -165.904912 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -567.227589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.227589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.395017 (E_RNA) where: Base-Base interactions energy: -421.971 where: short stacking energy: -171.142 Base-Backbone interact. energy: -0.007 local terms energy: -145.416929 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -561.431730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.431730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.559124 (E_RNA) where: Base-Base interactions energy: -404.819 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.041 local terms energy: -156.698404 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -550.795513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.795513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.998715 (E_RNA) where: Base-Base interactions energy: -398.961 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.003 local terms energy: -152.034686 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -561.663070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.663070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.980632 (E_RNA) where: Base-Base interactions energy: -407.270 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.405 local terms energy: -154.305580 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -515.748969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.748969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.160035 (E_RNA) where: Base-Base interactions energy: -381.649 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.044 local terms energy: -134.466458 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -519.739369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.739369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.138531 (E_RNA) where: Base-Base interactions energy: -368.509 where: short stacking energy: -145.245 Base-Backbone interact. energy: -0.100 local terms energy: -151.529465 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -516.086022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.086022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.295649 (E_RNA) where: Base-Base interactions energy: -388.148 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.306 local terms energy: -127.841076 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -516.503696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.503696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.726017 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.165 local terms energy: -134.582193 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -592.184642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.184642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.498602 (E_RNA) where: Base-Base interactions energy: -419.685 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.093 local terms energy: -172.721111 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -586.759712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.759712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.251948 (E_RNA) where: Base-Base interactions energy: -423.764 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.001 local terms energy: -163.487640 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -557.475766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.475766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.674773 (E_RNA) where: Base-Base interactions energy: -411.916 where: short stacking energy: -150.258 Base-Backbone interact. energy: -0.204 local terms energy: -145.554690 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -558.478675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.478675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.867946 (E_RNA) where: Base-Base interactions energy: -407.545 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.038 local terms energy: -151.284632 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -560.381581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.381581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.640755 (E_RNA) where: Base-Base interactions energy: -399.755 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.240 local terms energy: -160.645749 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -533.567241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.567241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.832763 (E_RNA) where: Base-Base interactions energy: -389.016 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.005 local terms energy: -144.811709 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -527.104150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.104150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.390680 (E_RNA) where: Base-Base interactions energy: -376.495 where: short stacking energy: -143.957 Base-Backbone interact. energy: -0.347 local terms energy: -150.549076 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -535.379390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.379390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.591409 (E_RNA) where: Base-Base interactions energy: -390.416 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.060 local terms energy: -145.115425 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -514.701030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.701030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.123296 (E_RNA) where: Base-Base interactions energy: -376.877 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.133 local terms energy: -138.113471 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -509.068079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.542143 (E_RNA) where: Base-Base interactions energy: -382.183 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.444 local terms energy: -126.915079 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -588.563055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.563055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.769557 (E_RNA) where: Base-Base interactions energy: -420.050 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.002 local terms energy: -168.718185 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -576.496669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.496669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.536214 (E_RNA) where: Base-Base interactions energy: -415.082 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.018 local terms energy: -161.436445 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -570.806432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.806432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.027684 (E_RNA) where: Base-Base interactions energy: -418.549 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.042 local terms energy: -152.436599 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -557.452310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.452310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.720170 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.069 local terms energy: -148.734851 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -554.073074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.073074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.597033 (E_RNA) where: Base-Base interactions energy: -397.943 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.169 local terms energy: -158.215516 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -550.075237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.075237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.583643 (E_RNA) where: Base-Base interactions energy: -404.626 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.002 local terms energy: -145.955883 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -520.072458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.072458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.694897 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.061 local terms energy: -136.033250 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -518.281222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.281222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.615186 (E_RNA) where: Base-Base interactions energy: -379.632 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.009 local terms energy: -138.974520 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -516.824413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.824413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.120384 (E_RNA) where: Base-Base interactions energy: -377.990 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.014 local terms energy: -139.117067 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -504.360794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.360794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.082727 (E_RNA) where: Base-Base interactions energy: -370.929 where: short stacking energy: -134.389 Base-Backbone interact. energy: -0.170 local terms energy: -133.984505 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -591.252227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.252227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.291826 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -170.087 Base-Backbone interact. energy: -0.001 local terms energy: -163.382949 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -572.282421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.282421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.540978 (E_RNA) where: Base-Base interactions energy: -413.963 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.533 local terms energy: -158.045311 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -568.305461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.305461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.717548 (E_RNA) where: Base-Base interactions energy: -409.239 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.003 local terms energy: -159.475957 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -558.098725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.098725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.237437 (E_RNA) where: Base-Base interactions energy: -411.856 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.000 local terms energy: -146.493466 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -549.606734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.606734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.749159 (E_RNA) where: Base-Base interactions energy: -402.509 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.001 local terms energy: -147.238745 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -541.084732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.084732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.501581 (E_RNA) where: Base-Base interactions energy: -393.428 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.000 local terms energy: -148.073154 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -533.831236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.831236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.173029 (E_RNA) where: Base-Base interactions energy: -393.892 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.009 local terms energy: -140.271832 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -529.839062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.839062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.946109 (E_RNA) where: Base-Base interactions energy: -387.928 where: short stacking energy: -148.335 Base-Backbone interact. energy: -0.016 local terms energy: -142.001967 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -519.769381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.769381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.484484 (E_RNA) where: Base-Base interactions energy: -379.224 where: short stacking energy: -146.565 Base-Backbone interact. energy: -0.432 local terms energy: -140.827766 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -513.472846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.472846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.612147 (E_RNA) where: Base-Base interactions energy: -378.938 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.437 local terms energy: -134.237401 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -585.549504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.549504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.094972 (E_RNA) where: Base-Base interactions energy: -418.087 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.002 local terms energy: -168.235761 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -580.869561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.869561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.068432 (E_RNA) where: Base-Base interactions energy: -420.615 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.001 local terms energy: -160.452968 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -570.804164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.804164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.895721 (E_RNA) where: Base-Base interactions energy: -418.219 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.008 local terms energy: -152.668306 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -555.014695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.014695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.356435 (E_RNA) where: Base-Base interactions energy: -399.495 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.055 local terms energy: -157.113692 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -563.122110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.122110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.492947 (E_RNA) where: Base-Base interactions energy: -405.509 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.001 local terms energy: -157.983497 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -543.308255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.308255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.443005 (E_RNA) where: Base-Base interactions energy: -405.526 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.004 local terms energy: -137.913185 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -528.385978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.385978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.710624 (E_RNA) where: Base-Base interactions energy: -385.409 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.350 local terms energy: -142.951264 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -516.808376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.808376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.142714 (E_RNA) where: Base-Base interactions energy: -389.669 where: short stacking energy: -143.278 Base-Backbone interact. energy: 1.986 local terms energy: -129.459069 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -513.707018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.707018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.612619 (E_RNA) where: Base-Base interactions energy: -376.757 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.029 local terms energy: -137.826557 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.906 (S_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: 300 Temperature: 1.350000 Total energy: -515.104970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.104970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.516973 (E_RNA) where: Base-Base interactions energy: -378.701 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.298 local terms energy: -136.517864 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -593.127164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.396160 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.606 local terms energy: -164.372626 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -576.045374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.045374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.245257 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.077 local terms energy: -159.947491 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.200 (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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -571.377359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.377359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.005593 (E_RNA) where: Base-Base interactions energy: -407.637 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.004 local terms energy: -164.364621 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -567.015505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.015505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.294768 (E_RNA) where: Base-Base interactions energy: -413.038 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.630 local terms energy: -153.627016 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -554.603985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.603985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.084786 (E_RNA) where: Base-Base interactions energy: -402.508 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.123 local terms energy: -152.453989 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -531.558908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.558908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.883434 (E_RNA) where: Base-Base interactions energy: -388.058 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.016 local terms energy: -143.809541 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -538.264482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.264482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.612908 (E_RNA) where: Base-Base interactions energy: -384.201 where: short stacking energy: -148.825 Base-Backbone interact. energy: -0.292 local terms energy: -154.119933 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -526.476005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.476005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.957168 (E_RNA) where: Base-Base interactions energy: -391.560 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.105 local terms energy: -135.292315 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -532.543931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.543931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663217 (E_RNA) where: Base-Base interactions energy: -390.105 where: short stacking energy: -149.850 Base-Backbone interact. energy: -0.105 local terms energy: -142.452336 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -517.878143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.878143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.558063 (E_RNA) where: Base-Base interactions energy: -380.033 where: short stacking energy: -146.376 Base-Backbone interact. energy: -1.207 local terms energy: -137.318017 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -589.367084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.367084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.444242 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.072 local terms energy: -160.512296 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -573.147462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.147462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.376963 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.657 local terms energy: -154.587739 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -563.720281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.720281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.792714 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.217 local terms energy: -154.833440 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -560.631339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.631339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.811492 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.598 local terms energy: -152.117595 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -550.130101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.130101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.352735 (E_RNA) where: Base-Base interactions energy: -396.646 where: short stacking energy: -154.059 Base-Backbone interact. energy: -0.093 local terms energy: -153.851222 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -538.018136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.018136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.403781 (E_RNA) where: Base-Base interactions energy: -387.517 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.005 local terms energy: -152.051317 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -554.446424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.446424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.851739 (E_RNA) where: Base-Base interactions energy: -404.092 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.132 local terms energy: -152.167635 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -528.543646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.543646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.114592 (E_RNA) where: Base-Base interactions energy: -383.330 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.023 local terms energy: -145.761295 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -508.304017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.304017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.493745 (E_RNA) where: Base-Base interactions energy: -375.687 where: short stacking energy: -137.274 Base-Backbone interact. energy: -0.600 local terms energy: -132.206251 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -519.625290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.625290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.029381 (E_RNA) where: Base-Base interactions energy: -387.984 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.351 local terms energy: -131.701614 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -591.672273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.672273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.785777 (E_RNA) where: Base-Base interactions energy: -423.287 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.000 local terms energy: -169.333506 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -577.824641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.824641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.996123 (E_RNA) where: Base-Base interactions energy: -416.284 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.124 local terms energy: -161.637203 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -571.636344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.636344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217464 (E_RNA) where: Base-Base interactions energy: -412.039 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.006 local terms energy: -160.172986 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -561.552821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.552821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.436311 (E_RNA) where: Base-Base interactions energy: -405.261 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.253 local terms energy: -156.922682 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -543.543251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.543251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.985969 (E_RNA) where: Base-Base interactions energy: -396.489 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.002 local terms energy: -147.629316 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -533.784870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.784870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.877987 (E_RNA) where: Base-Base interactions energy: -394.369 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.971 local terms energy: -138.538280 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -550.790469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.790469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.094225 (E_RNA) where: Base-Base interactions energy: -394.914 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.646 local terms energy: -155.987104 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -530.663187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.663187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.519668 (E_RNA) where: Base-Base interactions energy: -376.612 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.016 local terms energy: -154.891403 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -522.836769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.836769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.432572 (E_RNA) where: Base-Base interactions energy: -377.121 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.107 local terms energy: -146.204533 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -518.500091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.500091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.799736 (E_RNA) where: Base-Base interactions energy: -378.818 where: short stacking energy: -144.466 Base-Backbone interact. energy: -0.367 local terms energy: -139.615081 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -586.395909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.395909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.021219 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.000 local terms energy: -163.062500 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -594.465533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.465533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.612001 (E_RNA) where: Base-Base interactions energy: -428.966 where: short stacking energy: -174.789 Base-Backbone interact. energy: -0.000 local terms energy: -165.645947 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -572.345714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.345714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.641941 (E_RNA) where: Base-Base interactions energy: -411.489 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.002 local terms energy: -161.150881 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -561.791355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.791355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.263725 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.576 local terms energy: -156.681657 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -545.366609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.366609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.668039 (E_RNA) where: Base-Base interactions energy: -402.157 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.365 local terms energy: -143.146733 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -545.117694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.117694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.548440 (E_RNA) where: Base-Base interactions energy: -400.994 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.031 local terms energy: -145.245326 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -539.208215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.208215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.828579 (E_RNA) where: Base-Base interactions energy: -397.169 where: short stacking energy: -156.791 Base-Backbone interact. energy: 2.435 local terms energy: -145.094280 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -531.450534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.450534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.751968 (E_RNA) where: Base-Base interactions energy: -390.245 where: short stacking energy: -152.346 Base-Backbone interact. energy: 0.268 local terms energy: -141.775030 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -515.155676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.155676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.570647 (E_RNA) where: Base-Base interactions energy: -386.878 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.133 local terms energy: -128.560062 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -507.064365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.064365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.023415 (E_RNA) where: Base-Base interactions energy: -368.927 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.280 local terms energy: -138.816134 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -584.816951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.816951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968608 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.280 local terms energy: -163.851562 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -578.050288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.361022 (E_RNA) where: Base-Base interactions energy: -414.704 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.213 local terms energy: -163.443514 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -575.948902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.948902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179357 (E_RNA) where: Base-Base interactions energy: -422.638 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.239 local terms energy: -153.385105 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -562.430492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.430492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.803109 (E_RNA) where: Base-Base interactions energy: -410.705 where: short stacking energy: -166.646 Base-Backbone interact. energy: 0.237 local terms energy: -152.335711 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -558.433200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.433200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.669099 (E_RNA) where: Base-Base interactions energy: -400.103 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.000 local terms energy: -158.565284 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -545.745249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.745249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.979981 (E_RNA) where: Base-Base interactions energy: -393.006 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.330 local terms energy: -152.643306 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -534.679513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.679513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.909606 (E_RNA) where: Base-Base interactions energy: -381.751 where: short stacking energy: -142.010 Base-Backbone interact. energy: -0.323 local terms energy: -152.835805 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -524.609334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.609334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.026701 (E_RNA) where: Base-Base interactions energy: -381.040 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.213 local terms energy: -143.774412 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -521.819422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.819422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.053024 (E_RNA) where: Base-Base interactions energy: -389.222 where: short stacking energy: -151.397 Base-Backbone interact. energy: 1.918 local terms energy: -134.749768 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -495.642633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.642633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.023297 (E_RNA) where: Base-Base interactions energy: -363.695 where: short stacking energy: -142.803 Base-Backbone interact. energy: -0.082 local terms energy: -132.245710 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -581.198992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.198992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.663331 (E_RNA) where: Base-Base interactions energy: -414.437 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.002 local terms energy: -167.224457 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -582.302060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.302060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360814 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.001 local terms energy: -167.285464 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -570.943674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.943674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.285111 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.042 local terms energy: -159.925686 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -560.337894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.337894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.588986 (E_RNA) where: Base-Base interactions energy: -406.057 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.590 local terms energy: -153.942634 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -555.862220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.862220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.188945 (E_RNA) where: Base-Base interactions energy: -395.108 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.662 local terms energy: -160.419169 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -550.449066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.449066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.789301 (E_RNA) where: Base-Base interactions energy: -392.617 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.010 local terms energy: -158.453566 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -518.078740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.078740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.247067 (E_RNA) where: Base-Base interactions energy: -382.493 where: short stacking energy: -147.204 Base-Backbone interact. energy: -0.012 local terms energy: -135.742061 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -502.417457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.417457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.188552 (E_RNA) where: Base-Base interactions energy: -367.848 where: short stacking energy: -139.713 Base-Backbone interact. energy: -0.001 local terms energy: -136.420838 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -512.176422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.176422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.490234 (E_RNA) where: Base-Base interactions energy: -379.505 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.199 local terms energy: -132.786355 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -503.015920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.015920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.643288 (E_RNA) where: Base-Base interactions energy: -376.196 where: short stacking energy: -146.272 Base-Backbone interact. energy: -0.115 local terms energy: -127.332627 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -580.051899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.051899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223103 (E_RNA) where: Base-Base interactions energy: -415.153 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.522 local terms energy: -164.548461 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -573.267494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.267494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.831138 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -168.419 Base-Backbone interact. energy: 0.099 local terms energy: -153.742787 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -565.712301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.712301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.843737 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.006 local terms energy: -160.104458 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -561.601429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.601429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.855675 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.006 local terms energy: -150.899714 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -548.407269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.407269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.646439 (E_RNA) where: Base-Base interactions energy: -397.488 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.597 local terms energy: -150.562020 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -541.315238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.315238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.063392 (E_RNA) where: Base-Base interactions energy: -398.860 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.059 local terms energy: -143.144588 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -529.896100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.896100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.392339 (E_RNA) where: Base-Base interactions energy: -386.397 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.264 local terms energy: -144.183979 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -526.132353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.132353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.440847 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.915 local terms energy: -133.663931 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -510.327987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.327987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.154153 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -150.808 Base-Backbone interact. energy: 0.060 local terms energy: -124.969640 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -509.772921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.772921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.898939 (E_RNA) where: Base-Base interactions energy: -382.143 where: short stacking energy: -147.736 Base-Backbone interact. energy: -0.006 local terms energy: -127.749847 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -580.026706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.318237 (E_RNA) where: Base-Base interactions energy: -419.173 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.019 local terms energy: -161.307475 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -578.992231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.992231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.077863 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.123 local terms energy: -164.766622 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -572.557565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.557565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.967465 (E_RNA) where: Base-Base interactions energy: -414.894 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.008 local terms energy: -158.064618 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -559.733877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.733877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.954490 (E_RNA) where: Base-Base interactions energy: -404.372 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.330 local terms energy: -155.252666 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -560.398163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.398163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783841 (E_RNA) where: Base-Base interactions energy: -406.203 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.004 local terms energy: -154.576641 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -544.456439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.456439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.756988 (E_RNA) where: Base-Base interactions energy: -398.145 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.043 local terms energy: -146.569368 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -529.953934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.953934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.162829 (E_RNA) where: Base-Base interactions energy: -385.327 where: short stacking energy: -148.857 Base-Backbone interact. energy: -0.001 local terms energy: -146.272919 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -527.277709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.277709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.663842 (E_RNA) where: Base-Base interactions energy: -382.343 where: short stacking energy: -145.458 Base-Backbone interact. energy: -0.605 local terms energy: -147.068354 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -511.353571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.353571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.879423 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.095 local terms energy: -119.852807 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -501.937834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.937834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.485990 (E_RNA) where: Base-Base interactions energy: -372.913 where: short stacking energy: -141.549 Base-Backbone interact. energy: -0.302 local terms energy: -129.988667 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -584.256219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.256219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.294311 (E_RNA) where: Base-Base interactions energy: -419.257 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.156 local terms energy: -164.880556 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -582.267282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.267282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.753693 (E_RNA) where: Base-Base interactions energy: -418.096 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.022 local terms energy: -164.635912 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -574.917907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.917907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.006351 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.254 local terms energy: -150.831442 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -562.779132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.779132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.155582 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.042 local terms energy: -155.087776 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -565.261183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.261183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.378653 (E_RNA) where: Base-Base interactions energy: -412.142 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.008 local terms energy: -153.228636 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -554.593662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.593662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.063465 (E_RNA) where: Base-Base interactions energy: -402.455 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.044 local terms energy: -152.564636 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -540.315271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.315271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.406687 (E_RNA) where: Base-Base interactions energy: -392.774 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.281 local terms energy: -147.351332 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -533.423862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.423862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.686625 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -151.402 Base-Backbone interact. energy: -0.006 local terms energy: -138.881646 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -532.021825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.021825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.408471 (E_RNA) where: Base-Base interactions energy: -387.303 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.115 local terms energy: -144.991004 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -505.187447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.187447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.759268 (E_RNA) where: Base-Base interactions energy: -359.587 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.533 local terms energy: -146.639430 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -583.171351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.171351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.212105 (E_RNA) where: Base-Base interactions energy: -420.628 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.577 local terms energy: -162.007024 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -572.786746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.910187 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.000 local terms energy: -158.379724 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -571.827502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.827502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.915893 (E_RNA) where: Base-Base interactions energy: -410.259 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.592 local terms energy: -161.861103 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -559.808146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.808146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.305706 (E_RNA) where: Base-Base interactions energy: -401.225 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.008 local terms energy: -159.419878 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -556.624834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.658283 (E_RNA) where: Base-Base interactions energy: -403.341 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.213 local terms energy: -154.104212 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -556.026591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.026591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.426532 (E_RNA) where: Base-Base interactions energy: -394.610 where: short stacking energy: -158.036 Base-Backbone interact. energy: -1.143 local terms energy: -160.673308 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -532.057301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.057301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.157631 (E_RNA) where: Base-Base interactions energy: -392.298 where: short stacking energy: -147.008 Base-Backbone interact. energy: -0.079 local terms energy: -139.780810 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -521.237456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.237456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.903209 (E_RNA) where: Base-Base interactions energy: -389.137 where: short stacking energy: -145.201 Base-Backbone interact. energy: -0.004 local terms energy: -132.761999 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -517.203681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.203681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.124410 (E_RNA) where: Base-Base interactions energy: -384.096 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.003 local terms energy: -134.910714 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -504.292585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.292585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.748270 (E_RNA) where: Base-Base interactions energy: -365.475 where: short stacking energy: -142.781 Base-Backbone interact. energy: -0.256 local terms energy: -139.016921 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -589.405661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.405661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.599361 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.283 local terms energy: -167.620991 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -577.686389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.686389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.612754 (E_RNA) where: Base-Base interactions energy: -417.849 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.843 local terms energy: -159.921185 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.926 (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: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -576.740549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.740549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.106480 (E_RNA) where: Base-Base interactions energy: -416.497 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.000 local terms energy: -160.609542 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -560.537871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.537871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.977005 (E_RNA) where: Base-Base interactions energy: -409.455 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.001 local terms energy: -152.901378 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -552.147497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.147497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.514762 (E_RNA) where: Base-Base interactions energy: -398.581 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.159 local terms energy: -153.774264 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -558.564219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.564219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.090019 (E_RNA) where: Base-Base interactions energy: -403.302 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.114 local terms energy: -155.673849 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -537.269906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.269906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.568370 (E_RNA) where: Base-Base interactions energy: -399.061 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.133 local terms energy: -138.373697 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -516.761493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.761493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.212988 (E_RNA) where: Base-Base interactions energy: -383.824 where: short stacking energy: -150.541 Base-Backbone interact. energy: -0.592 local terms energy: -132.797821 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -511.336136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.336136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.181958 (E_RNA) where: Base-Base interactions energy: -372.360 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.004 local terms energy: -139.817593 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -502.970354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.970354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.436700 (E_RNA) where: Base-Base interactions energy: -361.474 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.007 local terms energy: -142.955353 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -581.259277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.259277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.619578 (E_RNA) where: Base-Base interactions energy: -417.273 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.149 local terms energy: -164.197714 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -580.840857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.840857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.010544 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.241 local terms energy: -160.384340 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -553.812480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.812480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.104156 (E_RNA) where: Base-Base interactions energy: -397.849 where: short stacking energy: -158.904 Base-Backbone interact. energy: 0.238 local terms energy: -156.493098 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -570.809426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.809426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.997510 (E_RNA) where: Base-Base interactions energy: -412.008 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.122 local terms energy: -160.275062 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -558.746441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.856470 (E_RNA) where: Base-Base interactions energy: -407.401 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.490 local terms energy: -150.966179 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -548.798404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.798404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.086097 (E_RNA) where: Base-Base interactions energy: -403.166 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.040 local terms energy: -145.879841 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -511.050017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.050017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.377711 (E_RNA) where: Base-Base interactions energy: -378.290 where: short stacking energy: -145.098 Base-Backbone interact. energy: -0.330 local terms energy: -134.393480 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -534.849382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.849382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.143658 (E_RNA) where: Base-Base interactions energy: -387.364 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.054 local terms energy: -147.725191 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -510.208676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.208676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.457695 (E_RNA) where: Base-Base interactions energy: -373.740 where: short stacking energy: -147.520 Base-Backbone interact. energy: -0.022 local terms energy: -136.696103 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -506.674409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.674409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.198365 (E_RNA) where: Base-Base interactions energy: -374.107 where: short stacking energy: -143.253 Base-Backbone interact. energy: -0.130 local terms energy: -132.960952 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -583.489394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.489394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678416 (E_RNA) where: Base-Base interactions energy: -425.806 where: short stacking energy: -169.688 Base-Backbone interact. energy: -0.289 local terms energy: -157.583632 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -583.889503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.889503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178946 (E_RNA) where: Base-Base interactions energy: -414.976 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.001 local terms energy: -169.201916 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -561.713441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.845929 (E_RNA) where: Base-Base interactions energy: -397.490 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.034 local terms energy: -165.837104 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -566.077246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.077246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.271364 (E_RNA) where: Base-Base interactions energy: -402.951 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.015 local terms energy: -163.306064 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -558.830635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.830635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.904582 (E_RNA) where: Base-Base interactions energy: -401.958 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.409 local terms energy: -156.536798 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -561.565304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.565304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.071487 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.282 local terms energy: -157.207911 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -532.714586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.714586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.084630 (E_RNA) where: Base-Base interactions energy: -393.459 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.052 local terms energy: -139.573560 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -511.685292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.685292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.345278 (E_RNA) where: Base-Base interactions energy: -375.920 where: short stacking energy: -138.112 Base-Backbone interact. energy: -0.011 local terms energy: -136.413880 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -522.555295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.555295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.011588 (E_RNA) where: Base-Base interactions energy: -395.621 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.007 local terms energy: -127.905158 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -515.558625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.558625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.753847 (E_RNA) where: Base-Base interactions energy: -377.950 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.011 local terms energy: -137.792084 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -586.868602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.868602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.369817 (E_RNA) where: Base-Base interactions energy: -422.211 where: short stacking energy: -176.231 Base-Backbone interact. energy: -0.002 local terms energy: -165.394497 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -569.401669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.401669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.781509 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.009 local terms energy: -151.433700 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -562.411163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.411163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.688862 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.000 local terms energy: -154.581903 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -561.251291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.251291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.066853 (E_RNA) where: Base-Base interactions energy: -398.820 where: short stacking energy: -156.130 Base-Backbone interact. energy: -0.001 local terms energy: -163.245802 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -557.151614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.151614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.430529 (E_RNA) where: Base-Base interactions energy: -397.450 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.003 local terms energy: -159.976994 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -540.435043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.435043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.740674 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.000 local terms energy: -153.662647 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -523.746629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.746629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.017470 (E_RNA) where: Base-Base interactions energy: -375.739 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.050 local terms energy: -148.228562 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -528.651371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.651371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.063283 (E_RNA) where: Base-Base interactions energy: -385.933 where: short stacking energy: -148.916 Base-Backbone interact. energy: -0.368 local terms energy: -142.762038 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -527.855818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.855818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.505071 (E_RNA) where: Base-Base interactions energy: -391.203 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.006 local terms energy: -137.599871 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -506.656838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.656838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.067030 (E_RNA) where: Base-Base interactions energy: -373.372 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.217 local terms energy: -135.862782 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -588.411869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.411869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492982 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.733 local terms energy: -165.717478 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -587.187614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.187614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.370304 (E_RNA) where: Base-Base interactions energy: -420.178 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.003 local terms energy: -167.189706 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -551.373846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.373846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.656176 (E_RNA) where: Base-Base interactions energy: -396.887 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.412 local terms energy: -155.507698 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -569.048538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.048538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.493962 (E_RNA) where: Base-Base interactions energy: -411.817 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.002 local terms energy: -157.674707 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -546.221033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.221033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.237889 (E_RNA) where: Base-Base interactions energy: -392.888 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.617 local terms energy: -152.732962 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -535.416449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.416449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.892674 (E_RNA) where: Base-Base interactions energy: -394.760 where: short stacking energy: -153.183 Base-Backbone interact. energy: -0.008 local terms energy: -141.124978 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -532.378860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.378860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.586561 (E_RNA) where: Base-Base interactions energy: -386.232 where: short stacking energy: -149.270 Base-Backbone interact. energy: -0.001 local terms energy: -146.413663 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -523.686438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.686438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.075502 (E_RNA) where: Base-Base interactions energy: -387.276 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.013 local terms energy: -140.006285 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -513.719468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.719468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.110346 (E_RNA) where: Base-Base interactions energy: -385.487 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.914 local terms energy: -127.710035 where: bonds (distance) C4'-P energy: -10.138 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -515.494288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.494288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.839966 (E_RNA) where: Base-Base interactions energy: -382.728 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.009 local terms energy: -133.103849 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -597.471439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.471439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.624160 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -174.038 Base-Backbone interact. energy: -0.004 local terms energy: -171.873923 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -564.651494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.651494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.067728 (E_RNA) where: Base-Base interactions energy: -407.691 where: short stacking energy: -158.025 Base-Backbone interact. energy: 0.186 local terms energy: -157.562781 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -574.041939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.041939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.249019 (E_RNA) where: Base-Base interactions energy: -416.631 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.005 local terms energy: -157.612668 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -570.629433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.769158 (E_RNA) where: Base-Base interactions energy: -413.100 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.123 local terms energy: -157.546073 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -538.258799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.258799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.532168 (E_RNA) where: Base-Base interactions energy: -386.873 where: short stacking energy: -147.999 Base-Backbone interact. energy: -0.646 local terms energy: -151.095531 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -545.512453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.512453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.809787 (E_RNA) where: Base-Base interactions energy: -395.086 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.001 local terms energy: -150.723229 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -528.043721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.043721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.306757 (E_RNA) where: Base-Base interactions energy: -388.117 where: short stacking energy: -150.627 Base-Backbone interact. energy: 1.984 local terms energy: -142.173166 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -518.298300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.298300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.853630 (E_RNA) where: Base-Base interactions energy: -380.211 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.041 local terms energy: -138.777084 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.555 (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: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -520.458485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.458485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.715063 (E_RNA) where: Base-Base interactions energy: -395.092 where: short stacking energy: -154.486 Base-Backbone interact. energy: -1.201 local terms energy: -124.421533 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -525.838306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.838306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.004691 (E_RNA) where: Base-Base interactions energy: -388.832 where: short stacking energy: -147.010 Base-Backbone interact. energy: -0.009 local terms energy: -137.163324 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -586.579538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.579538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.749048 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.043 local terms energy: -168.458942 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -575.700645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.700645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.883288 (E_RNA) where: Base-Base interactions energy: -409.358 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.609 local terms energy: -165.915992 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -577.878682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.878682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.111490 (E_RNA) where: Base-Base interactions energy: -424.377 where: short stacking energy: -172.869 Base-Backbone interact. energy: -0.001 local terms energy: -153.733342 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -542.339404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.339404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.918853 (E_RNA) where: Base-Base interactions energy: -388.864 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.148 local terms energy: -153.906126 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -552.838658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.838658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.062710 (E_RNA) where: Base-Base interactions energy: -396.258 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.004 local terms energy: -158.455099 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -535.760793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.760793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.995519 (E_RNA) where: Base-Base interactions energy: -399.292 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.004 local terms energy: -137.050067 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -525.276507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.276507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.690704 (E_RNA) where: Base-Base interactions energy: -386.086 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.002 local terms energy: -139.602322 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -533.066809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.066809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.663625 (E_RNA) where: Base-Base interactions energy: -387.174 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.007 local terms energy: -146.482379 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -519.886994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.886994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.326468 (E_RNA) where: Base-Base interactions energy: -388.790 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.289 local terms energy: -131.247553 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -510.121356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.121356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.475053 (E_RNA) where: Base-Base interactions energy: -380.068 where: short stacking energy: -147.451 Base-Backbone interact. energy: -0.715 local terms energy: -129.691637 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -588.141882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.141882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.539234 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -179.195 Base-Backbone interact. energy: -0.215 local terms energy: -158.511931 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -576.396501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.396501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.838155 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.003 local terms energy: -166.703268 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -560.999323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.999323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.409930 (E_RNA) where: Base-Base interactions energy: -402.254 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.008 local terms energy: -159.148619 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -567.153019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.153019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.307769 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.042 local terms energy: -156.216666 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -554.686935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.686935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.806539 (E_RNA) where: Base-Base interactions energy: -409.766 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.122 local terms energy: -145.207120 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -553.329403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.329403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.640851 (E_RNA) where: Base-Base interactions energy: -408.693 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.042 local terms energy: -145.876278 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -530.736344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.736344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.184902 (E_RNA) where: Base-Base interactions energy: -393.260 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.006 local terms energy: -137.918757 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -525.686483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.686483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.479498 (E_RNA) where: Base-Base interactions energy: -387.585 where: short stacking energy: -156.300 Base-Backbone interact. energy: 0.447 local terms energy: -139.342048 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -513.861864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.861864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.683011 (E_RNA) where: Base-Base interactions energy: -386.444 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.023 local terms energy: -128.742099 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -509.610327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.610327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.996748 (E_RNA) where: Base-Base interactions energy: -383.308 where: short stacking energy: -142.960 Base-Backbone interact. energy: 0.894 local terms energy: -127.582783 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -592.585485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.585485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.043023 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -174.333 Base-Backbone interact. energy: -0.156 local terms energy: -170.181780 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -584.093183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.340765 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -174.112 Base-Backbone interact. energy: -0.124 local terms energy: -163.147174 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -551.810142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.810142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.025152 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.045 local terms energy: -146.611659 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -560.534534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.534534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.852588 (E_RNA) where: Base-Base interactions energy: -396.122 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.078 local terms energy: -164.652886 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -557.577695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.577695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.977350 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.101 local terms energy: -152.152560 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -550.141213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.141213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.411933 (E_RNA) where: Base-Base interactions energy: -397.791 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.001 local terms energy: -152.620060 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -512.159471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.159471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.703792 (E_RNA) where: Base-Base interactions energy: -380.750 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.027 local terms energy: -131.927432 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -528.791331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.791331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.088294 (E_RNA) where: Base-Base interactions energy: -390.407 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.245 local terms energy: -140.286293 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -513.712748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.712748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.970709 (E_RNA) where: Base-Base interactions energy: -379.305 where: short stacking energy: -143.089 Base-Backbone interact. energy: -0.015 local terms energy: -134.650828 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -504.032679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.032679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.665498 (E_RNA) where: Base-Base interactions energy: -370.868 where: short stacking energy: -144.973 Base-Backbone interact. energy: -0.185 local terms energy: -133.612510 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -584.879150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.879150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.154827 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.299 local terms energy: -167.069783 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -581.374856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.374856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.709873 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.001 local terms energy: -167.904853 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -568.842050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.842050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.974621 (E_RNA) where: Base-Base interactions energy: -412.448 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.003 local terms energy: -156.715880 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -564.835910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.835910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.399320 (E_RNA) where: Base-Base interactions energy: -411.145 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.047 local terms energy: -154.207583 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -548.504064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.504064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.211215 (E_RNA) where: Base-Base interactions energy: -399.028 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.038 local terms energy: -150.144949 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -550.590136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.590136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.490810 (E_RNA) where: Base-Base interactions energy: -398.163 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.041 local terms energy: -153.287628 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -536.284244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.284244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.570631 (E_RNA) where: Base-Base interactions energy: -403.515 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.258 local terms energy: -132.797765 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -500.569739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.569739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.091299 (E_RNA) where: Base-Base interactions energy: -366.343 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.001 local terms energy: -135.747783 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -521.488478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.488478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.795858 (E_RNA) where: Base-Base interactions energy: -378.734 where: short stacking energy: -146.437 Base-Backbone interact. energy: -0.309 local terms energy: -142.753296 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -535.608314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.608314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.958490 (E_RNA) where: Base-Base interactions energy: -390.928 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.320 local terms energy: -145.531287 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -584.795948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.795948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.915024 (E_RNA) where: Base-Base interactions energy: -419.998 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.239 local terms energy: -164.677559 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -569.856848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.856848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.256278 (E_RNA) where: Base-Base interactions energy: -407.304 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.009 local terms energy: -162.943081 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -567.625140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.625140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641837 (E_RNA) where: Base-Base interactions energy: -413.869 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.239 local terms energy: -153.534013 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -569.274824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.274824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.354450 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.023 local terms energy: -166.228014 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -543.658951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.658951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.884229 (E_RNA) where: Base-Base interactions energy: -399.018 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.282 local terms energy: -144.584941 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -551.962462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.962462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.323855 (E_RNA) where: Base-Base interactions energy: -405.392 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.018 local terms energy: -146.913066 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -533.000563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.000563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.696229 (E_RNA) where: Base-Base interactions energy: -385.662 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.489 local terms energy: -147.544928 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -506.595761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.595761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.743749 (E_RNA) where: Base-Base interactions energy: -365.570 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.211 local terms energy: -141.961947 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -511.838257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.838257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.434855 (E_RNA) where: Base-Base interactions energy: -375.899 where: short stacking energy: -143.865 Base-Backbone interact. energy: -0.003 local terms energy: -136.532621 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -521.459001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.459001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.052424 (E_RNA) where: Base-Base interactions energy: -379.829 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.005 local terms energy: -142.218592 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -580.364827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.364827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.762220 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.282 local terms energy: -161.135768 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -577.099556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.099556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.446492 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.127 local terms energy: -160.526354 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -574.894871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.894871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168251 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.002 local terms energy: -163.526872 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -556.593148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.593148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.279362 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.527 local terms energy: -154.330113 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -561.888478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.888478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.266549 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.003 local terms energy: -152.875342 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -559.364209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.364209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.643739 (E_RNA) where: Base-Base interactions energy: -401.744 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.404 local terms energy: -157.495279 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -511.423904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.423904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.940782 (E_RNA) where: Base-Base interactions energy: -375.120 where: short stacking energy: -139.890 Base-Backbone interact. energy: -0.009 local terms energy: -136.886166 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -538.022138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.022138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.051803 (E_RNA) where: Base-Base interactions energy: -399.123 where: short stacking energy: -154.368 Base-Backbone interact. energy: -0.407 local terms energy: -138.522296 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -524.704409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.704409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.485440 (E_RNA) where: Base-Base interactions energy: -377.858 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.001 local terms energy: -147.887923 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -506.352027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.352027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.731890 (E_RNA) where: Base-Base interactions energy: -377.384 where: short stacking energy: -137.981 Base-Backbone interact. energy: -0.037 local terms energy: -129.310688 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -584.833261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.833261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.874256 (E_RNA) where: Base-Base interactions energy: -421.236 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.057 local terms energy: -163.582016 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -584.607479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.607479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.815152 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -176.115 Base-Backbone interact. energy: -0.157 local terms energy: -158.785570 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -572.504978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.504978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568296 (E_RNA) where: Base-Base interactions energy: -413.952 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.001 local terms energy: -158.615338 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -560.953007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.953007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.273482 (E_RNA) where: Base-Base interactions energy: -407.144 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.376 local terms energy: -153.753709 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -557.877623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.877623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.999135 (E_RNA) where: Base-Base interactions energy: -407.742 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.240 local terms energy: -150.017191 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -549.735649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.735649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.289272 (E_RNA) where: Base-Base interactions energy: -400.269 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.004 local terms energy: -150.015713 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -527.057611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.057611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.553064 (E_RNA) where: Base-Base interactions energy: -379.126 where: short stacking energy: -144.008 Base-Backbone interact. energy: -0.023 local terms energy: -148.403832 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -526.750845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.750845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.999017 (E_RNA) where: Base-Base interactions energy: -387.210 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.066 local terms energy: -141.074123 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -505.765083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.765083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.198374 (E_RNA) where: Base-Base interactions energy: -372.119 where: short stacking energy: -141.760 Base-Backbone interact. energy: 1.088 local terms energy: -135.654313 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -511.328623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.328623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.136496 (E_RNA) where: Base-Base interactions energy: -376.639 where: short stacking energy: -144.204 Base-Backbone interact. energy: -0.006 local terms energy: -135.492095 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -586.075545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.075545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.341885 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.013 local terms energy: -168.377386 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -570.844829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.844829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.108035 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.003 local terms energy: -151.157881 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -564.194182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.194182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.652916 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.088 local terms energy: -156.437997 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -557.328453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.328453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.561373 (E_RNA) where: Base-Base interactions energy: -399.131 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.067 local terms energy: -158.363470 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -560.108140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.108140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.223712 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.001 local terms energy: -148.921175 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -536.572935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.572935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.957544 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.314 local terms energy: -140.241609 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -547.772716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.772716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.039097 (E_RNA) where: Base-Base interactions energy: -390.691 where: short stacking energy: -151.297 Base-Backbone interact. energy: -0.005 local terms energy: -158.809601 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -530.746210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.746210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.158127 (E_RNA) where: Base-Base interactions energy: -382.947 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.001 local terms energy: -148.896250 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -528.952694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.952694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.281043 (E_RNA) where: Base-Base interactions energy: -385.934 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.233 local terms energy: -143.114216 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -504.906759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.906759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.049512 (E_RNA) where: Base-Base interactions energy: -363.704 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.912 local terms energy: -140.433852 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -586.767976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.336583 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -171.295 Base-Backbone interact. energy: -0.004 local terms energy: -160.072797 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -564.923195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.923195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.065088 (E_RNA) where: Base-Base interactions energy: -415.966 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.013 local terms energy: -149.086757 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -563.554418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.554418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.706580 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.047 local terms energy: -156.838448 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -556.912039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.912039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.330831 (E_RNA) where: Base-Base interactions energy: -405.495 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.035 local terms energy: -151.801361 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -541.274745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.274745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.826035 (E_RNA) where: Base-Base interactions energy: -398.260 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.032 local terms energy: -144.660757 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -545.508321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.508321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.843548 (E_RNA) where: Base-Base interactions energy: -399.881 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.001 local terms energy: -145.962204 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -527.500841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.500841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.734829 (E_RNA) where: Base-Base interactions energy: -379.561 where: short stacking energy: -147.449 Base-Backbone interact. energy: -0.083 local terms energy: -148.090954 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -526.738157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.738157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.418140 (E_RNA) where: Base-Base interactions energy: -389.084 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.001 local terms energy: -138.333555 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -536.359670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.359670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.434735 (E_RNA) where: Base-Base interactions energy: -392.513 where: short stacking energy: -152.022 Base-Backbone interact. energy: -0.005 local terms energy: -143.916545 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -524.749805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.749805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.239381 (E_RNA) where: Base-Base interactions energy: -381.942 where: short stacking energy: -148.274 Base-Backbone interact. energy: -0.018 local terms energy: -143.278916 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -596.950845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.950845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.039361 (E_RNA) where: Base-Base interactions energy: -424.308 where: short stacking energy: -176.021 Base-Backbone interact. energy: -0.050 local terms energy: -172.744372 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -581.603490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.603490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.640720 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.001 local terms energy: -162.899023 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -570.156113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.156113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.520272 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.733 local terms energy: -163.728992 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -559.294692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.294692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.509465 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.005 local terms energy: -149.901427 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -549.662278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.662278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.901174 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.003 local terms energy: -157.993658 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -536.710562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.710562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.312366 (E_RNA) where: Base-Base interactions energy: -390.502 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.001 local terms energy: -146.809776 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -541.036808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.036808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.141056 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.062 local terms energy: -135.769573 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -525.131599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.131599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.423842 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.302 local terms energy: -136.659205 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -522.422036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.422036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.074131 (E_RNA) where: Base-Base interactions energy: -388.582 where: short stacking energy: -152.487 Base-Backbone interact. energy: -0.006 local terms energy: -134.486158 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -512.771408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.771408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.413152 (E_RNA) where: Base-Base interactions energy: -371.759 where: short stacking energy: -147.144 Base-Backbone interact. energy: -0.003 local terms energy: -141.651182 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -584.040961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.040961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.148165 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.031 local terms energy: -162.151462 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -582.751838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.751838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.922502 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.007 local terms energy: -171.262172 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -571.279411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.279411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.416344 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.028 local terms energy: -156.130639 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -555.921270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.921270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.230840 (E_RNA) where: Base-Base interactions energy: -400.443 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.056 local terms energy: -155.732612 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -554.461163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.461163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.511317 (E_RNA) where: Base-Base interactions energy: -404.048 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.002 local terms energy: -150.461642 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -538.755005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.755005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.143325 (E_RNA) where: Base-Base interactions energy: -397.761 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.143 local terms energy: -141.239024 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -546.379408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.379408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.394947 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.000 local terms energy: -143.108983 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -522.776902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.776902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.368031 (E_RNA) where: Base-Base interactions energy: -370.837 where: short stacking energy: -143.676 Base-Backbone interact. energy: -0.010 local terms energy: -152.520242 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -508.804627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.804627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.167144 (E_RNA) where: Base-Base interactions energy: -380.133 where: short stacking energy: -147.588 Base-Backbone interact. energy: -0.229 local terms energy: -128.916380 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -487.817657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.817657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.037175 (E_RNA) where: Base-Base interactions energy: -361.783 where: short stacking energy: -129.462 Base-Backbone interact. energy: -0.086 local terms energy: -126.167491 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -586.311124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.311124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.770929 (E_RNA) where: Base-Base interactions energy: -426.914 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.002 local terms energy: -159.855461 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -581.949012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.949012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.116426 (E_RNA) where: Base-Base interactions energy: -418.605 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.001 local terms energy: -163.510347 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -555.884944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.884944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.202333 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.052 local terms energy: -147.099535 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.317 (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: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -559.965015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.965015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.202155 (E_RNA) where: Base-Base interactions energy: -407.343 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.452 local terms energy: -152.406667 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -551.055147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.055147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.579225 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.001 local terms energy: -147.803197 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -549.162018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.162018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.778795 (E_RNA) where: Base-Base interactions energy: -404.913 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.103 local terms energy: -144.763588 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -522.960740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.960740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.423147 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.204 local terms energy: -144.610634 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -523.766263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.766263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.420999 (E_RNA) where: Base-Base interactions energy: -401.132 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.847 local terms energy: -122.441899 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -530.093637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.093637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.916870 (E_RNA) where: Base-Base interactions energy: -388.307 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.006 local terms energy: -142.603636 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -497.540345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.540345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.073608 (E_RNA) where: Base-Base interactions energy: -368.322 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.032 local terms energy: -129.719713 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -587.548679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.548679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.649892 (E_RNA) where: Base-Base interactions energy: -425.269 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.002 local terms energy: -162.378757 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -565.343241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.343241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.481561 (E_RNA) where: Base-Base interactions energy: -414.470 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.096 local terms energy: -150.928687 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -572.212291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.212291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.556535 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.001 local terms energy: -161.466955 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -561.701138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.701138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.790951 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.419 local terms energy: -154.710141 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -556.735379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.735379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.026361 (E_RNA) where: Base-Base interactions energy: -406.710 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.001 local terms energy: -150.350896 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -536.847618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.847618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.564534 (E_RNA) where: Base-Base interactions energy: -387.462 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.467 local terms energy: -149.635176 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -537.982549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.982549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.782883 (E_RNA) where: Base-Base interactions energy: -383.296 where: short stacking energy: -149.607 Base-Backbone interact. energy: -0.070 local terms energy: -155.416970 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -522.713352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.713352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.303518 (E_RNA) where: Base-Base interactions energy: -390.708 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.016 local terms energy: -132.579172 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -521.966029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.966029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.180026 (E_RNA) where: Base-Base interactions energy: -379.674 where: short stacking energy: -145.738 Base-Backbone interact. energy: -0.265 local terms energy: -142.856382 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.214 (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: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -514.829193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.829193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.036565 (E_RNA) where: Base-Base interactions energy: -376.318 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.417 local terms energy: -138.380143 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -573.084586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.084586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.381384 (E_RNA) where: Base-Base interactions energy: -411.633 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.160 local terms energy: -161.588947 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -584.665703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.665703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.840867 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.009 local terms energy: -164.330744 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -567.410958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.410958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.836157 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.017 local terms energy: -153.618396 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -560.311202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.311202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.486161 (E_RNA) where: Base-Base interactions energy: -412.914 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.001 local terms energy: -148.752823 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -558.337008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.337008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.958515 (E_RNA) where: Base-Base interactions energy: -394.647 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.164 local terms energy: -164.147603 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -540.971118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.971118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.155460 (E_RNA) where: Base-Base interactions energy: -396.930 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.001 local terms energy: -144.224354 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -524.051916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.051916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.538213 (E_RNA) where: Base-Base interactions energy: -381.188 where: short stacking energy: -149.531 Base-Backbone interact. energy: 0.085 local terms energy: -143.435666 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -536.260257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.260257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.516959 (E_RNA) where: Base-Base interactions energy: -391.354 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.044 local terms energy: -145.118803 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -519.743155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.743155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.408635 (E_RNA) where: Base-Base interactions energy: -385.411 where: short stacking energy: -149.063 Base-Backbone interact. energy: -0.029 local terms energy: -137.918375 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.950 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -521.509793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.509793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.927441 (E_RNA) where: Base-Base interactions energy: -374.372 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.217 local terms energy: -148.511647 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -566.194562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.194562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.335791 (E_RNA) where: Base-Base interactions energy: -403.861 where: short stacking energy: -149.381 Base-Backbone interact. energy: -0.114 local terms energy: -162.360947 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -569.656960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.656960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.850112 (E_RNA) where: Base-Base interactions energy: -414.866 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.127 local terms energy: -154.856973 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -575.392747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.392747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.834080 (E_RNA) where: Base-Base interactions energy: -413.074 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.001 local terms energy: -162.758764 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -557.387753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.387753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.746491 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.001 local terms energy: -155.384340 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -555.151570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.151570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.497289 (E_RNA) where: Base-Base interactions energy: -402.818 where: short stacking energy: -156.908 Base-Backbone interact. energy: 0.093 local terms energy: -152.771912 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -541.267696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.267696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.622558 (E_RNA) where: Base-Base interactions energy: -381.105 where: short stacking energy: -147.005 Base-Backbone interact. energy: 0.115 local terms energy: -160.632765 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -525.779285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.779285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.343838 (E_RNA) where: Base-Base interactions energy: -389.778 where: short stacking energy: -148.579 Base-Backbone interact. energy: -0.472 local terms energy: -136.093582 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -527.549233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.549233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.712734 (E_RNA) where: Base-Base interactions energy: -389.706 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.000 local terms energy: -139.049758 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -524.408966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.408966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.251722 (E_RNA) where: Base-Base interactions energy: -379.392 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.242 local terms energy: -145.618005 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -508.898166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.898166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.121315 (E_RNA) where: Base-Base interactions energy: -374.838 where: short stacking energy: -149.507 Base-Backbone interact. energy: -0.018 local terms energy: -134.265213 where: bonds (distance) C4'-P energy: -9.413 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -561.766112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.766112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.020683 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.627 local terms energy: -155.695694 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -580.808200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.808200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.927156 (E_RNA) where: Base-Base interactions energy: -415.776 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.002 local terms energy: -165.148777 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -577.782227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.782227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.159791 (E_RNA) where: Base-Base interactions energy: -419.872 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.001 local terms energy: -158.516040 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -569.867734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.867734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.105991 (E_RNA) where: Base-Base interactions energy: -408.729 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.001 local terms energy: -161.375932 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -552.756614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.756614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.008363 (E_RNA) where: Base-Base interactions energy: -407.350 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.005 local terms energy: -145.653931 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -546.704185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.704185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.964165 (E_RNA) where: Base-Base interactions energy: -395.801 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.149 local terms energy: -151.013352 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -536.882102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.882102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.546702 (E_RNA) where: Base-Base interactions energy: -384.740 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.164 local terms energy: -152.641863 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -518.043728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.043728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.229971 (E_RNA) where: Base-Base interactions energy: -376.563 where: short stacking energy: -146.885 Base-Backbone interact. energy: -0.113 local terms energy: -141.553982 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -521.247587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.247587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.312344 (E_RNA) where: Base-Base interactions energy: -377.328 where: short stacking energy: -146.311 Base-Backbone interact. energy: -0.257 local terms energy: -143.727218 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -522.477304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.477304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.112333 (E_RNA) where: Base-Base interactions energy: -384.834 where: short stacking energy: -149.961 Base-Backbone interact. energy: -1.044 local terms energy: -137.234329 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -590.420230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.420230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.733697 (E_RNA) where: Base-Base interactions energy: -422.850 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.160 local terms energy: -167.724388 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -575.737579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.737579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.816653 (E_RNA) where: Base-Base interactions energy: -414.348 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.001 local terms energy: -161.467915 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -571.139703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.139703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.465707 (E_RNA) where: Base-Base interactions energy: -412.998 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.016 local terms energy: -158.451516 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -557.634585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.634585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.733517 (E_RNA) where: Base-Base interactions energy: -402.117 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.006 local terms energy: -155.609926 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -557.249310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.249310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.800148 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.079 local terms energy: -149.525380 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -526.634531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.634531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.778107 (E_RNA) where: Base-Base interactions energy: -399.551 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.001 local terms energy: -128.002688 where: bonds (distance) C4'-P energy: -7.352 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -542.229318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.229318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.402339 (E_RNA) where: Base-Base interactions energy: -401.446 where: short stacking energy: -151.924 Base-Backbone interact. energy: -0.157 local terms energy: -140.799737 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -521.329904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.329904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.232043 (E_RNA) where: Base-Base interactions energy: -382.665 where: short stacking energy: -146.477 Base-Backbone interact. energy: 1.546 local terms energy: -141.113383 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -509.168129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.168129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.542831 (E_RNA) where: Base-Base interactions energy: -382.166 where: short stacking energy: -151.700 Base-Backbone interact. energy: -0.035 local terms energy: -127.451609 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.375 (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: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -523.390718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.390718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.551364 (E_RNA) where: Base-Base interactions energy: -384.800 where: short stacking energy: -150.521 Base-Backbone interact. energy: -0.596 local terms energy: -138.155267 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -580.155351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.155351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.368085 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.158 local terms energy: -155.982694 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -583.354974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.354974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.563395 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.004 local terms energy: -162.489089 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -558.599434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.599434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.975251 (E_RNA) where: Base-Base interactions energy: -403.446 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.058 local terms energy: -155.471477 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -560.902384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.902384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.432962 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.004 local terms energy: -160.802904 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -549.200238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.200238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.508811 (E_RNA) where: Base-Base interactions energy: -405.704 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.165 local terms energy: -143.639732 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -542.621528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.621528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.834356 (E_RNA) where: Base-Base interactions energy: -388.289 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.001 local terms energy: -155.544075 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -541.888989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.888989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.296327 (E_RNA) where: Base-Base interactions energy: -388.201 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.155 local terms energy: -153.940225 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -541.218861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.218861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.860123 (E_RNA) where: Base-Base interactions energy: -397.483 where: short stacking energy: -155.457 Base-Backbone interact. energy: -0.366 local terms energy: -145.192731 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -527.794087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.794087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.991401 (E_RNA) where: Base-Base interactions energy: -394.936 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.003 local terms energy: -133.052458 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -505.709827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.709827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.035874 (E_RNA) where: Base-Base interactions energy: -375.414 where: short stacking energy: -149.264 Base-Backbone interact. energy: -0.157 local terms energy: -132.081500 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -587.170331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.170331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.340516 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -173.300 Base-Backbone interact. energy: -0.168 local terms energy: -164.726743 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -563.622515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.622515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.826709 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.030 local terms energy: -153.205499 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -563.952128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.952128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.136312 (E_RNA) where: Base-Base interactions energy: -409.871 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.285 local terms energy: -153.980948 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -574.575754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.575754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.908975 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -177.855 Base-Backbone interact. energy: -0.001 local terms energy: -150.514877 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -563.887818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.887818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.988536 (E_RNA) where: Base-Base interactions energy: -413.246 where: short stacking energy: -160.477 Base-Backbone interact. energy: 0.045 local terms energy: -150.787513 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -553.190536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.190536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.458563 (E_RNA) where: Base-Base interactions energy: -405.588 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.004 local terms energy: -149.991657 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -536.437383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.437383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.972637 (E_RNA) where: Base-Base interactions energy: -392.652 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.002 local terms energy: -144.319171 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -526.385096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.385096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.040419 (E_RNA) where: Base-Base interactions energy: -382.529 where: short stacking energy: -153.901 Base-Backbone interact. energy: -0.677 local terms energy: -143.834440 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -524.980356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.980356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.387507 (E_RNA) where: Base-Base interactions energy: -387.926 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.016 local terms energy: -138.782105 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -493.455624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.455624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.705642 (E_RNA) where: Base-Base interactions energy: -372.179 where: short stacking energy: -147.010 Base-Backbone interact. energy: -0.033 local terms energy: -121.493983 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -570.109280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.109280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203052 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.288 local terms energy: -155.956938 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -576.451992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.451992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.823959 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.001 local terms energy: -157.911105 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -576.896432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.896432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.137212 (E_RNA) where: Base-Base interactions energy: -412.686 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.772 local terms energy: -163.679049 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -558.493660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.764016 (E_RNA) where: Base-Base interactions energy: -406.965 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.080 local terms energy: -151.718399 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -554.227227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.227227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.649175 (E_RNA) where: Base-Base interactions energy: -398.919 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.007 local terms energy: -155.723312 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -543.240989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.240989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.714545 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.169 local terms energy: -148.794270 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -540.878778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.878778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.521464 (E_RNA) where: Base-Base interactions energy: -406.068 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.049 local terms energy: -135.404958 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -536.875407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.875407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.683899 (E_RNA) where: Base-Base interactions energy: -393.700 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.034 local terms energy: -143.950379 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -518.096752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.096752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.302218 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.002 local terms energy: -132.146979 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -503.360695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.360695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.401551 (E_RNA) where: Base-Base interactions energy: -374.806 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.590 local terms energy: -129.117048 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -584.423429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.423429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.685505 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.005 local terms energy: -164.497640 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -586.994977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.994977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.138407 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.489 local terms energy: -164.544578 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -571.417136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.417136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.900362 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.005 local terms energy: -160.055836 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -549.038801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.038801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.399686 (E_RNA) where: Base-Base interactions energy: -394.087 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.066 local terms energy: -155.246724 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -564.812372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.812372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.982937 (E_RNA) where: Base-Base interactions energy: -407.383 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.138 local terms energy: -157.461675 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -551.916775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.916775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.331054 (E_RNA) where: Base-Base interactions energy: -400.561 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.001 local terms energy: -151.769493 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -545.193738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.193738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.605912 (E_RNA) where: Base-Base interactions energy: -408.715 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.002 local terms energy: -136.889186 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -521.379144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.379144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.704116 (E_RNA) where: Base-Base interactions energy: -388.533 where: short stacking energy: -150.226 Base-Backbone interact. energy: -0.012 local terms energy: -133.159030 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -526.483270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.483270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.643562 (E_RNA) where: Base-Base interactions energy: -384.386 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.161 local terms energy: -142.095818 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -510.551434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.551434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.614393 (E_RNA) where: Base-Base interactions energy: -378.490 where: short stacking energy: -144.887 Base-Backbone interact. energy: -0.037 local terms energy: -132.087487 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -585.398046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.398046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.056358 (E_RNA) where: Base-Base interactions energy: -424.118 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.008 local terms energy: -161.930463 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -581.055030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.055030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.182648 (E_RNA) where: Base-Base interactions energy: -418.885 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.004 local terms energy: -162.568860 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -545.894877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.894877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.155163 (E_RNA) where: Base-Base interactions energy: -399.367 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.021 local terms energy: -146.767845 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -559.354677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.354677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.596061 (E_RNA) where: Base-Base interactions energy: -408.737 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.002 local terms energy: -150.857764 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -562.852043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.852043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.119122 (E_RNA) where: Base-Base interactions energy: -408.577 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.014 local terms energy: -154.528061 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -550.501736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.501736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.059417 (E_RNA) where: Base-Base interactions energy: -396.638 where: short stacking energy: -157.249 Base-Backbone interact. energy: -0.032 local terms energy: -154.390232 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -547.829767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.829767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.557599 (E_RNA) where: Base-Base interactions energy: -390.254 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.012 local terms energy: -158.291653 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -526.235128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.235128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.500969 (E_RNA) where: Base-Base interactions energy: -389.890 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.002 local terms energy: -136.609414 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -523.136629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.136629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.322333 (E_RNA) where: Base-Base interactions energy: -384.300 where: short stacking energy: -148.578 Base-Backbone interact. energy: -0.004 local terms energy: -139.017605 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -503.274386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.274386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.738846 (E_RNA) where: Base-Base interactions energy: -367.230 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.001 local terms energy: -136.507848 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -593.620359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.620359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.140511 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.004 local terms energy: -171.760808 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -586.238743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.238743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.501913 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.084 local terms energy: -164.166403 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -566.615543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.615543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.172888 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.602 local terms energy: -155.455208 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -556.505121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.505121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.599454 (E_RNA) where: Base-Base interactions energy: -405.472 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.000 local terms energy: -151.126800 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -561.611951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.611951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.805185 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.000 local terms energy: -148.067059 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -551.891844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.891844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.260324 (E_RNA) where: Base-Base interactions energy: -405.177 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.005 local terms energy: -147.192088 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -524.101426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.101426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.761341 (E_RNA) where: Base-Base interactions energy: -377.042 where: short stacking energy: -151.864 Base-Backbone interact. energy: -0.188 local terms energy: -147.531525 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -521.504743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.504743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.727827 (E_RNA) where: Base-Base interactions energy: -384.058 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.026 local terms energy: -137.644386 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -506.003500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.003500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.324706 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -157.048 Base-Backbone interact. energy: -1.080 local terms energy: -127.654364 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -511.572009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.572009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.269310 (E_RNA) where: Base-Base interactions energy: -374.701 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.001 local terms energy: -137.567047 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -591.312190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.312190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.433970 (E_RNA) where: Base-Base interactions energy: -424.352 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.242 local terms energy: -166.839927 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -570.642398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.642398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.858761 (E_RNA) where: Base-Base interactions energy: -409.779 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.001 local terms energy: -161.078455 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -555.727127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.727127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.078774 (E_RNA) where: Base-Base interactions energy: -401.063 where: short stacking energy: -154.752 Base-Backbone interact. energy: -0.096 local terms energy: -154.919485 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -564.154414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.154414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.241238 (E_RNA) where: Base-Base interactions energy: -412.105 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.291 local terms energy: -151.845042 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -555.860681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.860681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.415019 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.002 local terms energy: -155.082954 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -545.862189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.862189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344361 (E_RNA) where: Base-Base interactions energy: -397.642 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.257 local terms energy: -148.445246 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -537.337787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.337787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.760164 (E_RNA) where: Base-Base interactions energy: -386.005 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.028 local terms energy: -152.772331 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -530.137504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.137504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.292665 (E_RNA) where: Base-Base interactions energy: -390.478 where: short stacking energy: -149.630 Base-Backbone interact. energy: -0.004 local terms energy: -140.073126 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -521.554258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.554258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.952234 (E_RNA) where: Base-Base interactions energy: -392.276 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.065 local terms energy: -129.611739 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -509.258349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.258349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.550085 (E_RNA) where: Base-Base interactions energy: -374.134 where: short stacking energy: -148.612 Base-Backbone interact. energy: -0.297 local terms energy: -135.119678 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -580.583394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.583394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.671697 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.003 local terms energy: -158.939852 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -572.051548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.051548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.201173 (E_RNA) where: Base-Base interactions energy: -410.232 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.130 local terms energy: -161.839565 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -574.037536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.037536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.221348 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -171.846 Base-Backbone interact. energy: -0.003 local terms energy: -151.955372 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -567.850417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.850417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.198875 (E_RNA) where: Base-Base interactions energy: -414.153 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.404 local terms energy: -155.592081 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -559.173403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.173403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.738534 (E_RNA) where: Base-Base interactions energy: -403.959 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.849 local terms energy: -154.930726 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -554.962374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.962374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.072538 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.024 local terms energy: -148.387478 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -550.013775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.013775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.183827 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.005 local terms energy: -146.009073 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -524.645865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.645865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.090939 (E_RNA) where: Base-Base interactions energy: -383.005 where: short stacking energy: -148.859 Base-Backbone interact. energy: -0.003 local terms energy: -142.083163 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -525.254853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.254853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.215081 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.795 local terms energy: -133.497275 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -517.621755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.621755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.768426 (E_RNA) where: Base-Base interactions energy: -386.545 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.026 local terms energy: -131.198020 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -575.223373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.223373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317356 (E_RNA) where: Base-Base interactions energy: -419.905 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.415 local terms energy: -154.996506 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -568.129757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.129757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.297507 (E_RNA) where: Base-Base interactions energy: -407.856 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.005 local terms energy: -160.436798 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -570.535930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.535930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.689019 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.593 local terms energy: -150.300001 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -566.759126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.759126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.915623 (E_RNA) where: Base-Base interactions energy: -408.558 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.032 local terms energy: -158.324887 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -556.059783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.059783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.348061 (E_RNA) where: Base-Base interactions energy: -404.121 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.002 local terms energy: -152.225251 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -548.577421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.577421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.992295 (E_RNA) where: Base-Base interactions energy: -392.106 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.004 local terms energy: -156.882121 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -537.198005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.198005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.485806 (E_RNA) where: Base-Base interactions energy: -392.226 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.317 local terms energy: -144.942498 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -531.184044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.184044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.609060 (E_RNA) where: Base-Base interactions energy: -393.287 where: short stacking energy: -156.715 Base-Backbone interact. energy: -0.003 local terms energy: -138.319130 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -521.392137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.392137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.984116 (E_RNA) where: Base-Base interactions energy: -379.718 where: short stacking energy: -150.282 Base-Backbone interact. energy: -0.296 local terms energy: -141.970081 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -507.056931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.056931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.573607 (E_RNA) where: Base-Base interactions energy: -358.954 where: short stacking energy: -139.427 Base-Backbone interact. energy: -0.002 local terms energy: -148.617680 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -581.148539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.148539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.248401 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.000 local terms energy: -159.055408 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -574.618778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.618778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.002812 (E_RNA) where: Base-Base interactions energy: -417.554 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.019 local terms energy: -157.429352 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -553.661642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.661642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.682185 (E_RNA) where: Base-Base interactions energy: -403.098 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.026 local terms energy: -150.558369 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -568.490328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.490328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.528740 (E_RNA) where: Base-Base interactions energy: -403.133 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.001 local terms energy: -166.127106 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -555.089453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.089453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.723469 (E_RNA) where: Base-Base interactions energy: -411.459 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.001 local terms energy: -144.263894 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -558.147629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.147629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.487920 (E_RNA) where: Base-Base interactions energy: -400.456 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.073 local terms energy: -157.959408 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -535.927780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.927780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.667772 (E_RNA) where: Base-Base interactions energy: -383.343 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.002 local terms energy: -153.762360 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -514.404421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.404421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.831075 (E_RNA) where: Base-Base interactions energy: -382.370 where: short stacking energy: -142.106 Base-Backbone interact. energy: -0.085 local terms energy: -132.636398 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -512.011976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.011976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.402506 (E_RNA) where: Base-Base interactions energy: -374.945 where: short stacking energy: -144.826 Base-Backbone interact. energy: -0.093 local terms energy: -137.364075 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -504.756142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.756142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.299063 (E_RNA) where: Base-Base interactions energy: -367.839 where: short stacking energy: -136.756 Base-Backbone interact. energy: -0.026 local terms energy: -137.434603 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -588.598582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.645421 (E_RNA) where: Base-Base interactions energy: -425.443 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.001 local terms energy: -163.201242 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -571.005772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.005772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.076753 (E_RNA) where: Base-Base interactions energy: -411.164 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.901 local terms energy: -159.011156 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -563.392261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.392261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.649832 (E_RNA) where: Base-Base interactions energy: -412.164 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.002 local terms energy: -151.483332 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -555.598236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.598236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.091749 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.068 local terms energy: -152.180797 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -535.560094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.560094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.494262 (E_RNA) where: Base-Base interactions energy: -386.230 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.544 local terms energy: -150.720302 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -568.847191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.847191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985811 (E_RNA) where: Base-Base interactions energy: -408.976 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.003 local terms energy: -160.007236 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -542.528446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.528446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.838596 (E_RNA) where: Base-Base interactions energy: -395.142 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.004 local terms energy: -148.808416 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -529.471325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.471325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.561024 (E_RNA) where: Base-Base interactions energy: -386.666 where: short stacking energy: -148.628 Base-Backbone interact. energy: -0.167 local terms energy: -144.429580 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -524.187640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.187640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.797348 (E_RNA) where: Base-Base interactions energy: -377.532 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.330 local terms energy: -146.934544 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -515.624798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.624798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.268116 (E_RNA) where: Base-Base interactions energy: -390.888 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.146 local terms energy: -125.233816 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -603.936418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.936418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.072783 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -175.879 Base-Backbone interact. energy: -0.012 local terms energy: -173.488021 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -576.912522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.912522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.253947 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.001 local terms energy: -162.278060 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -567.867191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.867191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.002380 (E_RNA) where: Base-Base interactions energy: -404.401 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.136 local terms energy: -163.465936 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -554.366021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.366021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.769835 (E_RNA) where: Base-Base interactions energy: -403.663 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.062 local terms energy: -151.044242 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -550.765999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.765999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.954230 (E_RNA) where: Base-Base interactions energy: -397.150 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.127 local terms energy: -153.677136 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -555.477596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.477596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.944480 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.040 local terms energy: -159.464751 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -547.468105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.468105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.704017 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.002 local terms energy: -149.945698 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -519.910464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.910464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.385847 (E_RNA) where: Base-Base interactions energy: -380.459 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.001 local terms energy: -139.925857 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -524.843252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.843252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.039628 (E_RNA) where: Base-Base interactions energy: -398.588 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.084 local terms energy: -126.368398 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -517.441352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.441352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.873924 (E_RNA) where: Base-Base interactions energy: -381.019 where: short stacking energy: -148.822 Base-Backbone interact. energy: -0.003 local terms energy: -136.851949 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -583.210947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.210947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.390056 (E_RNA) where: Base-Base interactions energy: -414.483 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.127 local terms energy: -168.780306 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -572.930540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.930540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.061540 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.031 local terms energy: -159.361861 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -576.713756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.713756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.791586 (E_RNA) where: Base-Base interactions energy: -408.384 where: short stacking energy: -154.465 Base-Backbone interact. energy: -0.000 local terms energy: -168.406926 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -558.676913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.676913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.983828 (E_RNA) where: Base-Base interactions energy: -397.285 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.003 local terms energy: -161.695974 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -546.820464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.820464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.895204 (E_RNA) where: Base-Base interactions energy: -393.184 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.046 local terms energy: -153.665248 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -553.037067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.037067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.292280 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.196 local terms energy: -145.457355 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -525.071949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.071949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.255537 (E_RNA) where: Base-Base interactions energy: -397.254 where: short stacking energy: -148.567 Base-Backbone interact. energy: -0.008 local terms energy: -128.366753 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -532.814990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.814990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.502559 (E_RNA) where: Base-Base interactions energy: -385.397 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.078 local terms energy: -148.090989 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -522.513178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.513178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.744667 (E_RNA) where: Base-Base interactions energy: -387.252 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.295 local terms energy: -135.197398 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -509.821522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.821522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.334816 (E_RNA) where: Base-Base interactions energy: -376.446 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.002 local terms energy: -133.886804 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -594.513953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.513953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.686302 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.001 local terms energy: -175.018929 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -577.703132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.771463 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.291 local terms energy: -163.991201 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -575.080908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.080908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.700775 (E_RNA) where: Base-Base interactions energy: -412.044 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.284 local terms energy: -163.373276 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -558.510493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.510493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.117737 (E_RNA) where: Base-Base interactions energy: -397.904 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.019 local terms energy: -161.194501 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -549.645247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.645247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.008617 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -152.254 Base-Backbone interact. energy: -0.001 local terms energy: -157.499167 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -528.291334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.291334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.724995 (E_RNA) where: Base-Base interactions energy: -389.752 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.354 local terms energy: -138.708842 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -537.397883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.397883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.143328 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.135 local terms energy: -145.240804 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -541.042970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.042970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.281783 (E_RNA) where: Base-Base interactions energy: -400.599 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.061 local terms energy: -140.621507 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -516.383140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.383140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.688472 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.098 local terms energy: -122.892322 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -512.834393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.834393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.352609 (E_RNA) where: Base-Base interactions energy: -381.236 where: short stacking energy: -145.734 Base-Backbone interact. energy: -0.580 local terms energy: -131.536112 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -584.767653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.767653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.886510 (E_RNA) where: Base-Base interactions energy: -414.950 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.257 local terms energy: -169.679852 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -570.359204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.359204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.591656 (E_RNA) where: Base-Base interactions energy: -420.435 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.009 local terms energy: -150.147583 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -571.123431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.123431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.456393 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.003 local terms energy: -159.561714 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -561.581923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.581923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.714924 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.037 local terms energy: -149.647157 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -553.431662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.431662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.553583 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -158.202 Base-Backbone interact. energy: 0.022 local terms energy: -147.451914 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -543.689534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.689534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.747626 (E_RNA) where: Base-Base interactions energy: -388.007 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.007 local terms energy: -155.844482 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -533.915095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.915095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.397464 (E_RNA) where: Base-Base interactions energy: -388.216 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.007 local terms energy: -146.174884 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -535.855777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.855777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.142079 (E_RNA) where: Base-Base interactions energy: -392.299 where: short stacking energy: -151.081 Base-Backbone interact. energy: 0.328 local terms energy: -144.171664 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -525.657716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.657716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.143752 (E_RNA) where: Base-Base interactions energy: -376.348 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.136 local terms energy: -149.660167 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -512.410477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.410477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.907720 (E_RNA) where: Base-Base interactions energy: -379.936 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.001 local terms energy: -132.970773 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -579.459451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.459451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.699672 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.123 local terms energy: -168.855841 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -579.996741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.996741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.177585 (E_RNA) where: Base-Base interactions energy: -425.398 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.300 local terms energy: -154.480213 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -566.129560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.129560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.355445 (E_RNA) where: Base-Base interactions energy: -405.988 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.009 local terms energy: -160.358544 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -556.342049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.342049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.509845 (E_RNA) where: Base-Base interactions energy: -409.073 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.094 local terms energy: -147.342980 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -549.484602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.879842 (E_RNA) where: Base-Base interactions energy: -390.411 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.002 local terms energy: -159.466168 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -533.626156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.626156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.966551 (E_RNA) where: Base-Base interactions energy: -384.290 where: short stacking energy: -149.982 Base-Backbone interact. energy: -0.003 local terms energy: -149.673989 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -535.605500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.605500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.131524 (E_RNA) where: Base-Base interactions energy: -379.916 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.161 local terms energy: -156.054482 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -534.451361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.451361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.557349 (E_RNA) where: Base-Base interactions energy: -394.112 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.039 local terms energy: -140.405672 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -527.238695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.238695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.394192 (E_RNA) where: Base-Base interactions energy: -381.986 where: short stacking energy: -150.152 Base-Backbone interact. energy: -0.158 local terms energy: -145.250760 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -515.353460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.353460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.608886 (E_RNA) where: Base-Base interactions energy: -371.228 where: short stacking energy: -143.489 Base-Backbone interact. energy: -0.160 local terms energy: -144.715750 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -586.826335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.826335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.000873 (E_RNA) where: Base-Base interactions energy: -416.158 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.010 local terms energy: -170.833539 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -578.008698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.008698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.121608 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.012 local terms energy: -155.731045 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -563.718068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.718068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.758281 (E_RNA) where: Base-Base interactions energy: -414.972 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.059 local terms energy: -148.726683 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -551.943328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.943328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.313313 (E_RNA) where: Base-Base interactions energy: -406.700 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.005 local terms energy: -145.607869 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -553.496017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.496017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.038923 (E_RNA) where: Base-Base interactions energy: -403.017 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.280 local terms energy: -150.850173 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.543 (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: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -546.675733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.675733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.982182 (E_RNA) where: Base-Base interactions energy: -403.419 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.076 local terms energy: -143.487234 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -521.534669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.534669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.237181 (E_RNA) where: Base-Base interactions energy: -380.666 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.004 local terms energy: -141.567470 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -518.885919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.885919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.499870 (E_RNA) where: Base-Base interactions energy: -381.689 where: short stacking energy: -149.851 Base-Backbone interact. energy: -0.408 local terms energy: -137.402492 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -504.368522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.368522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.664954 (E_RNA) where: Base-Base interactions energy: -375.619 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.040 local terms energy: -129.142548 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -505.435726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.435726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.121952 (E_RNA) where: Base-Base interactions energy: -376.089 where: short stacking energy: -145.483 Base-Backbone interact. energy: 2.010 local terms energy: -132.506022 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -576.919218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.992931 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -163.911 Base-Backbone interact. energy: -0.061 local terms energy: -161.788959 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -580.110005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.110005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.375837 (E_RNA) where: Base-Base interactions energy: -422.694 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.005 local terms energy: -157.676531 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -563.315581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.315581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.675302 (E_RNA) where: Base-Base interactions energy: -411.416 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.059 local terms energy: -152.199573 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -566.411084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.411084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.634584 (E_RNA) where: Base-Base interactions energy: -410.960 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.000 local terms energy: -158.894049 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -534.148228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.148228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.318143 (E_RNA) where: Base-Base interactions energy: -390.370 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.063 local terms energy: -144.117151 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -556.727133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.727133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.159438 (E_RNA) where: Base-Base interactions energy: -404.638 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.124 local terms energy: -152.397406 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -531.124288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.124288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.713945 (E_RNA) where: Base-Base interactions energy: -384.101 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.009 local terms energy: -147.604121 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -520.337482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.337482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.923982 (E_RNA) where: Base-Base interactions energy: -388.793 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.020 local terms energy: -132.111399 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -516.494029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.494029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.187309 (E_RNA) where: Base-Base interactions energy: -386.690 where: short stacking energy: -152.356 Base-Backbone interact. energy: 0.292 local terms energy: -130.789266 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -521.884912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.884912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.274185 (E_RNA) where: Base-Base interactions energy: -384.998 where: short stacking energy: -151.620 Base-Backbone interact. energy: 0.154 local terms energy: -137.430888 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -585.998959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.998959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.150655 (E_RNA) where: Base-Base interactions energy: -422.814 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.002 local terms energy: -163.333903 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -582.377759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.679905 (E_RNA) where: Base-Base interactions energy: -415.993 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.000 local terms energy: -166.686734 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -565.113235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.113235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.629806 (E_RNA) where: Base-Base interactions energy: -409.223 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.299 local terms energy: -156.108665 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -562.013589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.013589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.224087 (E_RNA) where: Base-Base interactions energy: -403.099 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.001 local terms energy: -159.123776 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -566.679798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.679798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.964291 (E_RNA) where: Base-Base interactions energy: -410.428 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.002 local terms energy: -156.534300 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -552.183065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.183065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.559752 (E_RNA) where: Base-Base interactions energy: -392.335 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.003 local terms energy: -162.498740 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -524.300847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.300847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.527663 (E_RNA) where: Base-Base interactions energy: -375.574 where: short stacking energy: -139.359 Base-Backbone interact. energy: -0.018 local terms energy: -148.935751 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -529.457630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.457630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.925016 (E_RNA) where: Base-Base interactions energy: -390.835 where: short stacking energy: -156.169 Base-Backbone interact. energy: 0.529 local terms energy: -139.619397 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -513.326388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.326388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.784084 (E_RNA) where: Base-Base interactions energy: -376.783 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.411 local terms energy: -136.589603 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -523.570319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.570319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.176335 (E_RNA) where: Base-Base interactions energy: -378.985 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.006 local terms energy: -145.185222 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -584.469063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.469063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.729216 (E_RNA) where: Base-Base interactions energy: -416.003 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.003 local terms energy: -168.722567 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -580.815905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.815905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169384 (E_RNA) where: Base-Base interactions energy: -415.197 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.002 local terms energy: -166.128042 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -575.769548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.769548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872712 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.003 local terms energy: -155.292338 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -558.027032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.027032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.093660 (E_RNA) where: Base-Base interactions energy: -408.793 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.280 local terms energy: -149.020196 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -550.529510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.529510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.752947 (E_RNA) where: Base-Base interactions energy: -401.534 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.011 local terms energy: -149.429473 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.223 (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: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -535.285114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.285114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.558704 (E_RNA) where: Base-Base interactions energy: -385.958 where: short stacking energy: -149.392 Base-Backbone interact. energy: -0.185 local terms energy: -149.415258 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -528.629490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.629490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.043991 (E_RNA) where: Base-Base interactions energy: -392.224 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.072 local terms energy: -139.242276 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -533.330837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.330837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.330837 (E_RNA) where: Base-Base interactions energy: -387.853 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.010 local terms energy: -145.467842 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -516.253316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.253316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.073338 (E_RNA) where: Base-Base interactions energy: -376.476 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.062 local terms energy: -141.535416 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -505.984402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.984402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.296002 (E_RNA) where: Base-Base interactions energy: -367.529 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.302 local terms energy: -138.500062 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -580.335743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.335743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.496929 (E_RNA) where: Base-Base interactions energy: -422.375 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.000 local terms energy: -158.121135 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -578.486030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.486030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.982505 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.003 local terms energy: -159.582467 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -571.773304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.773304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.024989 (E_RNA) where: Base-Base interactions energy: -415.884 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.116 local terms energy: -156.024807 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -562.969335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.969335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.303558 (E_RNA) where: Base-Base interactions energy: -400.094 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.000 local terms energy: -163.208860 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -549.917866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.917866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.056329 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.158 local terms energy: -144.815912 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -546.427009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.427009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.709744 (E_RNA) where: Base-Base interactions energy: -399.288 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.006 local terms energy: -147.551433 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -536.486722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.486722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.952398 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -148.426 Base-Backbone interact. energy: -0.674 local terms energy: -143.477165 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -527.252587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.252587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.529185 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.402 local terms energy: -139.647309 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -518.864557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.864557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.329527 (E_RNA) where: Base-Base interactions energy: -373.880 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.205 local terms energy: -145.243566 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -495.420440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.420440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.850390 (E_RNA) where: Base-Base interactions energy: -368.794 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.145 local terms energy: -128.219867 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -580.211986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.211986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.282440 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.044 local terms energy: -161.560714 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -573.207122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.207122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.293334 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.007 local terms energy: -159.651324 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -566.562359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.562359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.949477 (E_RNA) where: Base-Base interactions energy: -411.696 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.001 local terms energy: -155.251678 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -556.126558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.126558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.442183 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.004 local terms energy: -151.470960 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -555.235368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.235368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.037243 (E_RNA) where: Base-Base interactions energy: -398.175 where: short stacking energy: -159.445 Base-Backbone interact. energy: -1.000 local terms energy: -156.862151 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -555.977480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.977480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.067357 (E_RNA) where: Base-Base interactions energy: -402.314 where: short stacking energy: -152.329 Base-Backbone interact. energy: -0.224 local terms energy: -153.529826 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -540.253767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.253767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.536256 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.281 local terms energy: -142.292787 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -517.798840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.798840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.667138 (E_RNA) where: Base-Base interactions energy: -384.117 where: short stacking energy: -152.337 Base-Backbone interact. energy: -0.047 local terms energy: -134.503275 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -528.477997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.477997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.749817 (E_RNA) where: Base-Base interactions energy: -385.035 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.030 local terms energy: -143.685635 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -511.513812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.513812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.920728 (E_RNA) where: Base-Base interactions energy: -388.104 where: short stacking energy: -146.879 Base-Backbone interact. energy: -0.008 local terms energy: -123.809443 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -582.779240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.779240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.436167 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -173.897 Base-Backbone interact. energy: -0.003 local terms energy: -159.030916 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -567.672092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.672092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.754411 (E_RNA) where: Base-Base interactions energy: -405.856 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.004 local terms energy: -161.894177 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -568.165207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.165207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.784812 (E_RNA) where: Base-Base interactions energy: -409.464 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.001 local terms energy: -159.463000 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -554.065899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.065899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.390293 (E_RNA) where: Base-Base interactions energy: -404.400 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.001 local terms energy: -150.368447 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -563.619768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.619768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.995856 (E_RNA) where: Base-Base interactions energy: -402.188 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.039 local terms energy: -161.768813 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -542.462127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.462127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.804485 (E_RNA) where: Base-Base interactions energy: -399.082 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.123 local terms energy: -143.599466 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -538.414791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.414791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.751122 (E_RNA) where: Base-Base interactions energy: -403.221 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.365 local terms energy: -135.442347 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -526.953184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.953184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.332356 (E_RNA) where: Base-Base interactions energy: -391.172 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.303 local terms energy: -136.416216 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -525.763180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.763180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.130381 (E_RNA) where: Base-Base interactions energy: -396.410 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.281 local terms energy: -131.478031 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -517.740659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.740659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.070471 (E_RNA) where: Base-Base interactions energy: -390.221 where: short stacking energy: -151.275 Base-Backbone interact. energy: -0.003 local terms energy: -127.846293 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -591.350334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.350334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.869037 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -178.818 Base-Backbone interact. energy: -0.006 local terms energy: -165.834717 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -572.823586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.823586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.112792 (E_RNA) where: Base-Base interactions energy: -413.006 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.001 local terms energy: -160.105983 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -564.768384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.768384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.828019 (E_RNA) where: Base-Base interactions energy: -412.060 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.347 local terms energy: -152.420790 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -559.138638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.138638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.512875 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.002 local terms energy: -148.080317 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -568.859838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.859838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.002912 (E_RNA) where: Base-Base interactions energy: -408.529 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.211 local terms energy: -160.263140 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -543.750192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.750192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.334926 (E_RNA) where: Base-Base interactions energy: -393.563 where: short stacking energy: -159.794 Base-Backbone interact. energy: 0.111 local terms energy: -150.882840 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -536.774152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.774152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.047627 (E_RNA) where: Base-Base interactions energy: -388.344 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.218 local terms energy: -148.485656 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -532.125551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.125551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.450914 (E_RNA) where: Base-Base interactions energy: -394.080 where: short stacking energy: -156.186 Base-Backbone interact. energy: 0.320 local terms energy: -140.108793 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -516.610233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.610233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.404215 (E_RNA) where: Base-Base interactions energy: -386.225 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.021 local terms energy: -131.389775 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -507.962680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.962680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.311019 (E_RNA) where: Base-Base interactions energy: -378.097 where: short stacking energy: -145.794 Base-Backbone interact. energy: -0.980 local terms energy: -129.234331 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -586.961299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321016 (E_RNA) where: Base-Base interactions energy: -426.321 where: short stacking energy: -176.414 Base-Backbone interact. energy: -0.001 local terms energy: -160.999820 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -570.000362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.000362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.065565 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.042 local terms energy: -153.812692 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -560.867527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.867527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.082013 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.036 local terms energy: -145.578992 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -563.895050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.895050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.929216 (E_RNA) where: Base-Base interactions energy: -409.505 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.099 local terms energy: -154.325963 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -553.112889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.112889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.272915 (E_RNA) where: Base-Base interactions energy: -399.142 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.019 local terms energy: -155.103717 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -550.155784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.155784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.496745 (E_RNA) where: Base-Base interactions energy: -396.635 where: short stacking energy: -156.921 Base-Backbone interact. energy: 0.335 local terms energy: -154.196288 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -525.200295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.200295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.379645 (E_RNA) where: Base-Base interactions energy: -382.324 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.100 local terms energy: -142.955317 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -538.011274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.011274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.483054 (E_RNA) where: Base-Base interactions energy: -393.550 where: short stacking energy: -152.021 Base-Backbone interact. energy: -0.084 local terms energy: -144.850322 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -517.315866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.315866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.021739 (E_RNA) where: Base-Base interactions energy: -384.316 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.297 local terms energy: -133.408845 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -495.746071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.746071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.398755 (E_RNA) where: Base-Base interactions energy: -366.138 where: short stacking energy: -143.222 Base-Backbone interact. energy: -0.005 local terms energy: -131.409516 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -584.083730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.083730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.434686 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.001 local terms energy: -172.132740 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -576.445675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.445675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.758263 (E_RNA) where: Base-Base interactions energy: -416.846 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.135 local terms energy: -159.776610 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -557.567174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.567174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.006301 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.002 local terms energy: -152.184613 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -545.602332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.602332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.088320 (E_RNA) where: Base-Base interactions energy: -399.335 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.007 local terms energy: -146.746389 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -549.007926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.007926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.202266 (E_RNA) where: Base-Base interactions energy: -404.444 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.272 local terms energy: -144.486206 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -546.733195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.733195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.246282 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.012 local terms energy: -150.394323 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -525.594899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.594899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.124496 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -151.288 Base-Backbone interact. energy: 0.302 local terms energy: -138.139727 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -536.423494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.423494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.830807 (E_RNA) where: Base-Base interactions energy: -389.868 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.008 local terms energy: -146.954571 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -535.400176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.400176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.768599 (E_RNA) where: Base-Base interactions energy: -390.725 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.003 local terms energy: -145.970358 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -508.808777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.808777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.961834 (E_RNA) where: Base-Base interactions energy: -377.105 where: short stacking energy: -148.340 Base-Backbone interact. energy: 0.861 local terms energy: -135.216494 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -582.812061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.812061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.127863 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.000 local terms energy: -169.635960 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -575.280564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.280564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.807194 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.004 local terms energy: -162.606329 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -570.865967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.865967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.975034 (E_RNA) where: Base-Base interactions energy: -417.525 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.008 local terms energy: -153.866696 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -550.797017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.797017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.153438 (E_RNA) where: Base-Base interactions energy: -407.030 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.166 local terms energy: -144.966741 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -547.813997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.813997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.268747 (E_RNA) where: Base-Base interactions energy: -396.322 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.024 local terms energy: -152.979660 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -546.060715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.060715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.586208 (E_RNA) where: Base-Base interactions energy: -392.770 where: short stacking energy: -153.706 Base-Backbone interact. energy: -0.039 local terms energy: -153.777231 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -544.047392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.047392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.354128 (E_RNA) where: Base-Base interactions energy: -396.925 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.183 local terms energy: -147.684783 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -528.650005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.650005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.777270 (E_RNA) where: Base-Base interactions energy: -380.933 where: short stacking energy: -146.961 Base-Backbone interact. energy: -0.012 local terms energy: -147.832255 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -518.255797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.255797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.959176 (E_RNA) where: Base-Base interactions energy: -381.311 where: short stacking energy: -148.857 Base-Backbone interact. energy: -0.016 local terms energy: -137.632343 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -523.241531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.241531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.555887 (E_RNA) where: Base-Base interactions energy: -380.235 where: short stacking energy: -149.014 Base-Backbone interact. energy: -0.001 local terms energy: -143.522784 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -586.023740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.023740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.257554 (E_RNA) where: Base-Base interactions energy: -411.128 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.042 local terms energy: -175.087509 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -571.196088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.196088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.503153 (E_RNA) where: Base-Base interactions energy: -411.642 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.043 local terms energy: -159.818824 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -563.856090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.856090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.268617 (E_RNA) where: Base-Base interactions energy: -410.513 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.011 local terms energy: -153.745119 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -552.160105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.160105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315044 (E_RNA) where: Base-Base interactions energy: -392.020 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.008 local terms energy: -160.434236 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -570.417445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.417445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.770940 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.012 local terms energy: -157.960442 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -546.500256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.500256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.840492 (E_RNA) where: Base-Base interactions energy: -403.853 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.006 local terms energy: -142.980754 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -532.161375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.161375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.289808 (E_RNA) where: Base-Base interactions energy: -394.532 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.010 local terms energy: -137.747661 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -519.575992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.575992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.045613 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.011 local terms energy: -132.151076 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -533.989788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.989788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.166299 (E_RNA) where: Base-Base interactions energy: -393.894 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.145 local terms energy: -140.127243 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -512.188488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.188488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.624362 (E_RNA) where: Base-Base interactions energy: -368.628 where: short stacking energy: -145.657 Base-Backbone interact. energy: -0.004 local terms energy: -144.395907 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -579.328275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.328275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.737155 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.124 local terms energy: -161.608860 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -579.458394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.458394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.793751 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.001 local terms energy: -164.750130 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -563.966339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.966339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.059126 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.076 local terms energy: -152.406151 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -553.745368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.745368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.985632 (E_RNA) where: Base-Base interactions energy: -402.101 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.297 local terms energy: -151.587734 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -550.876073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.876073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.987047 (E_RNA) where: Base-Base interactions energy: -394.746 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.043 local terms energy: -156.197772 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -554.886393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.886393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.168352 (E_RNA) where: Base-Base interactions energy: -400.827 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.226 local terms energy: -154.396081 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -532.522147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.522147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.061837 (E_RNA) where: Base-Base interactions energy: -390.869 where: short stacking energy: -149.916 Base-Backbone interact. energy: -0.312 local terms energy: -141.880821 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -495.478981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.478981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.661383 (E_RNA) where: Base-Base interactions energy: -372.063 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.255 local terms energy: -123.343099 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -532.443933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.443933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.087565 (E_RNA) where: Base-Base interactions energy: -387.043 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.583 local terms energy: -146.217199 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -507.816849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.816849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.079239 (E_RNA) where: Base-Base interactions energy: -368.474 where: short stacking energy: -132.052 Base-Backbone interact. energy: -0.163 local terms energy: -139.442317 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -597.423128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.423128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.691521 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -174.937 Base-Backbone interact. energy: -0.290 local terms energy: -166.625021 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -580.729372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.729372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.783864 (E_RNA) where: Base-Base interactions energy: -422.028 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.172 local terms energy: -158.584272 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -570.773144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.773144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.834252 (E_RNA) where: Base-Base interactions energy: -413.176 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.018 local terms energy: -157.640264 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -564.270870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.270870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.621354 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -166.323 Base-Backbone interact. energy: 0.281 local terms energy: -157.080641 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -550.574493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.574493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.944318 (E_RNA) where: Base-Base interactions energy: -392.366 where: short stacking energy: -153.277 Base-Backbone interact. energy: -0.004 local terms energy: -158.574285 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -536.759441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.759441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.761570 (E_RNA) where: Base-Base interactions energy: -388.260 where: short stacking energy: -150.021 Base-Backbone interact. energy: -0.429 local terms energy: -148.071848 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -535.873246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.873246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.144989 (E_RNA) where: Base-Base interactions energy: -390.890 where: short stacking energy: -151.159 Base-Backbone interact. energy: -0.029 local terms energy: -145.225871 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -527.542568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.542568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.968153 (E_RNA) where: Base-Base interactions energy: -378.667 where: short stacking energy: -152.367 Base-Backbone interact. energy: -0.050 local terms energy: -150.130286 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -496.075043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.075043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.640854 (E_RNA) where: Base-Base interactions energy: -374.307 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.408 local terms energy: -121.925526 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -524.944685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.944685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.132356 (E_RNA) where: Base-Base interactions energy: -385.376 where: short stacking energy: -155.424 Base-Backbone interact. energy: -0.004 local terms energy: -139.752856 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -590.157845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.157845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.325105 (E_RNA) where: Base-Base interactions energy: -427.230 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.001 local terms energy: -163.094747 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -584.610071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.610071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646429 (E_RNA) where: Base-Base interactions energy: -416.151 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.001 local terms energy: -168.494652 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -569.043329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.171841 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.288 local terms energy: -159.771814 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -572.511370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.511370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.764599 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.280 local terms energy: -163.185630 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -552.954546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.954546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.480105 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.331 local terms energy: -151.199927 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -531.285181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.285181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.691806 (E_RNA) where: Base-Base interactions energy: -387.407 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.080 local terms energy: -144.416663 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -536.084524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.084524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.099428 (E_RNA) where: Base-Base interactions energy: -390.910 where: short stacking energy: -155.469 Base-Backbone interact. energy: -1.117 local terms energy: -145.163112 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -526.772419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.772419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.015262 (E_RNA) where: Base-Base interactions energy: -391.514 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.358 local terms energy: -135.967479 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -515.684985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.684985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.011874 (E_RNA) where: Base-Base interactions energy: -368.566 where: short stacking energy: -140.969 Base-Backbone interact. energy: -0.326 local terms energy: -147.120388 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -486.708223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.708223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.310090 (E_RNA) where: Base-Base interactions energy: -351.235 where: short stacking energy: -137.342 Base-Backbone interact. energy: -0.874 local terms energy: -137.039927 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -583.791859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.791859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.310153 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.001 local terms energy: -169.116217 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -587.108479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.108479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.297283 (E_RNA) where: Base-Base interactions energy: -417.078 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.291 local terms energy: -169.928667 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -574.448831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.448831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.863065 (E_RNA) where: Base-Base interactions energy: -410.448 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.044 local terms energy: -164.371913 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -567.082410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.258222 (E_RNA) where: Base-Base interactions energy: -413.022 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.042 local terms energy: -154.194217 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -546.820967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.820967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.978075 (E_RNA) where: Base-Base interactions energy: -406.271 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.139 local terms energy: -141.636001 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -549.973902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.973902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.416148 (E_RNA) where: Base-Base interactions energy: -401.354 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.637 local terms energy: -148.424869 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -526.572002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.572002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.649940 (E_RNA) where: Base-Base interactions energy: -392.762 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.002 local terms energy: -134.097904 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -526.511233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.511233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.323605 (E_RNA) where: Base-Base interactions energy: -388.075 where: short stacking energy: -151.207 Base-Backbone interact. energy: -0.198 local terms energy: -139.051243 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -516.761512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.761512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.065429 (E_RNA) where: Base-Base interactions energy: -382.351 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.335 local terms energy: -135.142769 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -484.186941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.186941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.415734 (E_RNA) where: Base-Base interactions energy: -368.678 where: short stacking energy: -142.957 Base-Backbone interact. energy: -0.195 local terms energy: -117.663877 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -585.025029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.025029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.077075 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.462 local terms energy: -165.134413 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -568.006081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.006081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.428038 (E_RNA) where: Base-Base interactions energy: -408.253 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.002 local terms energy: -160.173854 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -568.763239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.923980 (E_RNA) where: Base-Base interactions energy: -411.869 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.032 local terms energy: -157.022849 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -563.653541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.653541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.298068 (E_RNA) where: Base-Base interactions energy: -404.956 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.156 local terms energy: -159.186684 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -564.504099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.504099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.948481 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.001 local terms energy: -161.485541 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -558.288743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.602299 (E_RNA) where: Base-Base interactions energy: -402.257 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.001 local terms energy: -157.094105 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -532.813870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.813870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.359007 (E_RNA) where: Base-Base interactions energy: -389.674 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.012 local terms energy: -143.672424 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -511.916021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.916021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.402120 (E_RNA) where: Base-Base interactions energy: -379.537 where: short stacking energy: -141.092 Base-Backbone interact. energy: -0.124 local terms energy: -132.848443 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -497.249233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.249233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.906761 (E_RNA) where: Base-Base interactions energy: -364.448 where: short stacking energy: -140.465 Base-Backbone interact. energy: -0.080 local terms energy: -135.489939 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -518.075043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.075043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.896277 (E_RNA) where: Base-Base interactions energy: -380.748 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.168 local terms energy: -137.980661 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -583.967642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.967642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.981515 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.577 local terms energy: -162.725757 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -574.799597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.799597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.825953 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.000 local terms energy: -163.142907 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -573.521236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.521236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.227850 (E_RNA) where: Base-Base interactions energy: -413.149 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.002 local terms energy: -161.077021 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -571.771474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.771474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.991079 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.124 local terms energy: -158.213757 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -559.103314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.103314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.462570 (E_RNA) where: Base-Base interactions energy: -409.878 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.591 local terms energy: -149.224281 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -539.321859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.321859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.454582 (E_RNA) where: Base-Base interactions energy: -395.594 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.002 local terms energy: -143.858258 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -542.462637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.462637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.023227 (E_RNA) where: Base-Base interactions energy: -397.075 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.035 local terms energy: -145.912979 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -491.557559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.557559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.430803 (E_RNA) where: Base-Base interactions energy: -363.280 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.075 local terms energy: -129.075969 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -505.428270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.428270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.826486 (E_RNA) where: Base-Base interactions energy: -368.356 where: short stacking energy: -141.419 Base-Backbone interact. energy: -0.084 local terms energy: -137.760742 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -513.232085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.232085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.547636 (E_RNA) where: Base-Base interactions energy: -366.229 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.124 local terms energy: -147.673023 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -589.373766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.373766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.764045 (E_RNA) where: Base-Base interactions energy: -423.350 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.004 local terms energy: -166.410212 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -568.262559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.262559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.447247 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.005 local terms energy: -157.439788 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -566.557988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.557988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.754808 (E_RNA) where: Base-Base interactions energy: -415.072 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.010 local terms energy: -151.671907 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -563.635150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.635150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.034825 (E_RNA) where: Base-Base interactions energy: -407.980 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.028 local terms energy: -156.026773 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -553.127612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.127612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.590179 (E_RNA) where: Base-Base interactions energy: -403.334 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.020 local terms energy: -150.236091 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -536.333450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.333450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.611277 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.002 local terms energy: -133.817906 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -537.287332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.287332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.648240 (E_RNA) where: Base-Base interactions energy: -391.323 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.008 local terms energy: -146.316915 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -508.714188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.714188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.128581 (E_RNA) where: Base-Base interactions energy: -378.990 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.635 local terms energy: -129.503101 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -514.220422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.220422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.149662 (E_RNA) where: Base-Base interactions energy: -382.757 where: short stacking energy: -147.859 Base-Backbone interact. energy: -0.025 local terms energy: -132.367710 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -489.032794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.032794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.984840 (E_RNA) where: Base-Base interactions energy: -365.043 where: short stacking energy: -136.600 Base-Backbone interact. energy: -0.550 local terms energy: -126.516629 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -588.064277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.064277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.127690 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.002 local terms energy: -162.631890 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -575.236618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.236618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.522570 (E_RNA) where: Base-Base interactions energy: -416.362 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.002 local terms energy: -162.790461 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.632 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -581.721463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.721463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889193 (E_RNA) where: Base-Base interactions energy: -414.281 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.282 local terms energy: -167.326158 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -567.591461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.591461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.981353 (E_RNA) where: Base-Base interactions energy: -408.394 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.014 local terms energy: -159.830418 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -552.718533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.718533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.173361 (E_RNA) where: Base-Base interactions energy: -395.362 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.001 local terms energy: -158.854593 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -533.708006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.708006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.310719 (E_RNA) where: Base-Base interactions energy: -387.455 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.118 local terms energy: -146.737211 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -533.492459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.492459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.965220 (E_RNA) where: Base-Base interactions energy: -394.210 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.049 local terms energy: -139.706936 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -524.513546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.513546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.771850 (E_RNA) where: Base-Base interactions energy: -383.347 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.176 local terms energy: -141.857633 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -518.979780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.979780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.238930 (E_RNA) where: Base-Base interactions energy: -386.558 where: short stacking energy: -146.079 Base-Backbone interact. energy: -0.555 local terms energy: -133.110902 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -499.081903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.081903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.641707 (E_RNA) where: Base-Base interactions energy: -368.297 where: short stacking energy: -140.670 Base-Backbone interact. energy: -0.089 local terms energy: -132.565502 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -587.124185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.227421 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -176.502 Base-Backbone interact. energy: -0.018 local terms energy: -156.794426 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -589.857468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.857468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.968198 (E_RNA) where: Base-Base interactions energy: -419.625 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.298 local terms energy: -170.045755 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -560.630307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.630307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.854883 (E_RNA) where: Base-Base interactions energy: -399.105 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.019 local terms energy: -161.731186 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -569.029342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.029342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.349677 (E_RNA) where: Base-Base interactions energy: -398.413 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.123 local terms energy: -170.814247 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -549.081358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.081358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.589151 (E_RNA) where: Base-Base interactions energy: -393.485 where: short stacking energy: -154.230 Base-Backbone interact. energy: -0.018 local terms energy: -156.085924 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -547.968468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.968468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.267904 (E_RNA) where: Base-Base interactions energy: -394.779 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.160 local terms energy: -153.781445 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -531.360585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.360585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.809757 (E_RNA) where: Base-Base interactions energy: -390.505 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.395 local terms energy: -140.909810 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -518.013320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.013320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.045052 (E_RNA) where: Base-Base interactions energy: -382.512 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.261 local terms energy: -137.408032 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -534.025432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.025432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.332029 (E_RNA) where: Base-Base interactions energy: -392.884 where: short stacking energy: -153.929 Base-Backbone interact. energy: -1.056 local terms energy: -141.106722 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -507.256749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.256749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.828300 (E_RNA) where: Base-Base interactions energy: -365.949 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.180 local terms energy: -142.369171 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -579.285516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.285516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.592610 (E_RNA) where: Base-Base interactions energy: -415.940 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.042 local terms energy: -163.610656 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -574.390122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.390122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.644555 (E_RNA) where: Base-Base interactions energy: -418.346 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.032 local terms energy: -156.266591 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -573.428899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.428899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.224966 (E_RNA) where: Base-Base interactions energy: -413.356 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.003 local terms energy: -160.866181 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -556.323830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.323830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.645382 (E_RNA) where: Base-Base interactions energy: -412.508 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.023 local terms energy: -144.114214 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -560.423027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.423027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.554951 (E_RNA) where: Base-Base interactions energy: -403.770 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.103 local terms energy: -156.681803 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -554.324971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.324971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.519081 (E_RNA) where: Base-Base interactions energy: -408.824 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.000 local terms energy: -145.695112 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -553.484111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.484111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.828589 (E_RNA) where: Base-Base interactions energy: -400.450 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.815 local terms energy: -152.563262 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -542.908741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.908741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.448533 (E_RNA) where: Base-Base interactions energy: -394.809 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.063 local terms energy: -148.794691 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -515.561089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.561089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.195564 (E_RNA) where: Base-Base interactions energy: -375.429 where: short stacking energy: -146.099 Base-Backbone interact. energy: -0.090 local terms energy: -140.676235 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -500.303542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.303542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.395557 (E_RNA) where: Base-Base interactions energy: -370.127 where: short stacking energy: -138.646 Base-Backbone interact. energy: -0.076 local terms energy: -131.193103 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -581.816049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.942160 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -174.109 Base-Backbone interact. energy: -0.000 local terms energy: -154.140216 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -561.917593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.917593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.455545 (E_RNA) where: Base-Base interactions energy: -411.909 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.128 local terms energy: -150.701973 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -578.742454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.742454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.797526 (E_RNA) where: Base-Base interactions energy: -417.286 where: short stacking energy: -170.218 Base-Backbone interact. energy: -1.242 local terms energy: -160.269771 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -547.830765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.830765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.998431 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.002 local terms energy: -149.161647 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -557.044095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.044095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.394001 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.003 local terms energy: -153.836295 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -534.327893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.327893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.604889 (E_RNA) where: Base-Base interactions energy: -387.696 where: short stacking energy: -146.523 Base-Backbone interact. energy: -0.002 local terms energy: -146.907292 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -542.889228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.889228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.557079 (E_RNA) where: Base-Base interactions energy: -395.985 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.007 local terms energy: -147.565043 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -534.171978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.171978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.586771 (E_RNA) where: Base-Base interactions energy: -380.598 where: short stacking energy: -147.165 Base-Backbone interact. energy: -0.022 local terms energy: -153.966872 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -538.455253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.455253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.908468 (E_RNA) where: Base-Base interactions energy: -397.261 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.125 local terms energy: -141.763469 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -505.402400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.402400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.020014 (E_RNA) where: Base-Base interactions energy: -381.610 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.017 local terms energy: -124.403277 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -594.112239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.112239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.325701 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -173.108 Base-Backbone interact. energy: -0.001 local terms energy: -170.177290 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -575.967662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.967662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.107507 (E_RNA) where: Base-Base interactions energy: -411.353 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.001 local terms energy: -164.753727 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -573.499288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.499288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966150 (E_RNA) where: Base-Base interactions energy: -409.101 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.318 local terms energy: -164.546455 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -556.924338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.924338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.205365 (E_RNA) where: Base-Base interactions energy: -402.859 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.049 local terms energy: -154.512001 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -546.368674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.368674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.826163 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.000 local terms energy: -150.711191 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -541.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.482915 (E_RNA) where: Base-Base interactions energy: -391.295 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.149 local terms energy: -150.099607 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.271 (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: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -534.440289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.440289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.741517 (E_RNA) where: Base-Base interactions energy: -399.314 where: short stacking energy: -153.194 Base-Backbone interact. energy: -0.179 local terms energy: -135.248362 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -545.993242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.993242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.364226 (E_RNA) where: Base-Base interactions energy: -393.890 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.120 local terms energy: -152.354937 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -508.852412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.852412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.223105 (E_RNA) where: Base-Base interactions energy: -380.317 where: short stacking energy: -150.871 Base-Backbone interact. energy: -0.196 local terms energy: -128.781618 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -513.413861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.413861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.918705 (E_RNA) where: Base-Base interactions energy: -376.110 where: short stacking energy: -140.244 Base-Backbone interact. energy: -0.001 local terms energy: -137.806940 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -581.117277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.117277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.415822 (E_RNA) where: Base-Base interactions energy: -419.396 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.000 local terms energy: -162.392985 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -581.324709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.324709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.583323 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.782 local terms energy: -160.576525 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -576.433402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.433402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.851481 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.001 local terms energy: -164.583057 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -569.305650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.305650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.818655 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.035 local terms energy: -143.870276 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -557.428453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.428453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.817961 (E_RNA) where: Base-Base interactions energy: -403.383 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.242 local terms energy: -154.192275 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -538.332441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.332441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.811586 (E_RNA) where: Base-Base interactions energy: -384.828 where: short stacking energy: -154.442 Base-Backbone interact. energy: 0.794 local terms energy: -154.777228 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -552.618730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.618730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.168485 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.002 local terms energy: -155.909335 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -521.552665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.552665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.857336 (E_RNA) where: Base-Base interactions energy: -381.485 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.017 local terms energy: -140.355937 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -515.059566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.059566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.582501 (E_RNA) where: Base-Base interactions energy: -377.699 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.013 local terms energy: -137.951364 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -507.749305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.749305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.019952 (E_RNA) where: Base-Base interactions energy: -383.327 where: short stacking energy: -154.222 Base-Backbone interact. energy: -0.468 local terms energy: -125.281458 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.271 (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: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -580.520596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.520596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.543345 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.039 local terms energy: -158.488601 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -588.248637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.248637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.469736 (E_RNA) where: Base-Base interactions energy: -423.258 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.019 local terms energy: -165.289756 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -577.248537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.248537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.520565 (E_RNA) where: Base-Base interactions energy: -412.849 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.001 local terms energy: -164.670370 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -552.177896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.177896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.430306 (E_RNA) where: Base-Base interactions energy: -400.062 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.131 local terms energy: -152.236771 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -563.470859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.470859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.675682 (E_RNA) where: Base-Base interactions energy: -407.031 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.214 local terms energy: -156.430572 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -540.772169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.772169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.145437 (E_RNA) where: Base-Base interactions energy: -394.733 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.001 local terms energy: -148.744056 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -543.285979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.285979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.544022 (E_RNA) where: Base-Base interactions energy: -402.408 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.016 local terms energy: -141.447588 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -528.521922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.521922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.730144 (E_RNA) where: Base-Base interactions energy: -387.463 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.204 local terms energy: -141.062647 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -530.131793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.131793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.247578 (E_RNA) where: Base-Base interactions energy: -395.634 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.001 local terms energy: -134.612756 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -509.482650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.482650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.075292 (E_RNA) where: Base-Base interactions energy: -378.086 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.094 local terms energy: -131.894814 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -581.719428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.753986 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.156 local terms energy: -160.968579 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -580.303845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.303845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924290 (E_RNA) where: Base-Base interactions energy: -422.618 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.010 local terms energy: -158.654280 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -566.089766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.089766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.486434 (E_RNA) where: Base-Base interactions energy: -410.072 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.217 local terms energy: -156.198059 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -570.914919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.914919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.244345 (E_RNA) where: Base-Base interactions energy: -416.772 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.001 local terms energy: -154.470733 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -549.448391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.448391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.673186 (E_RNA) where: Base-Base interactions energy: -389.257 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.016 local terms energy: -160.972747 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -547.660484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.660484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.714918 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -161.492 Base-Backbone interact. energy: 2.838 local terms energy: -151.990579 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -533.723597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.723597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.103708 (E_RNA) where: Base-Base interactions energy: -390.409 where: short stacking energy: -151.496 Base-Backbone interact. energy: -0.295 local terms energy: -143.399671 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -527.881881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.881881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.321413 (E_RNA) where: Base-Base interactions energy: -385.097 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.172 local terms energy: -143.052437 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -513.594701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.594701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.694117 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.017 local terms energy: -128.440587 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -491.743152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.743152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.582200 (E_RNA) where: Base-Base interactions energy: -359.811 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.021 local terms energy: -132.749820 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -587.409690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.409690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.490633 (E_RNA) where: Base-Base interactions energy: -424.474 where: short stacking energy: -178.886 Base-Backbone interact. energy: -0.008 local terms energy: -163.208290 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -569.786424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.786424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.244766 (E_RNA) where: Base-Base interactions energy: -410.611 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.007 local terms energy: -159.627297 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -567.977606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.977606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.129127 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.623 local terms energy: -159.897833 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -549.952539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.952539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.971098 (E_RNA) where: Base-Base interactions energy: -395.942 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.274 local terms energy: -153.755097 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -552.237323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.237323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.618263 (E_RNA) where: Base-Base interactions energy: -397.896 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.664 local terms energy: -154.058879 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -542.057525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.057525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.449026 (E_RNA) where: Base-Base interactions energy: -398.737 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.070 local terms energy: -144.252377 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -540.875559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.875559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.348438 (E_RNA) where: Base-Base interactions energy: -395.412 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.239 local terms energy: -146.635466 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -513.677636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.677636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.885842 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.116 local terms energy: -138.416311 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -512.994288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.994288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.512267 (E_RNA) where: Base-Base interactions energy: -365.130 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.045 local terms energy: -148.337061 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -481.286686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.286686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.018361 (E_RNA) where: Base-Base interactions energy: -352.340 where: short stacking energy: -134.500 Base-Backbone interact. energy: -0.110 local terms energy: -129.568361 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -585.421498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.421498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.517928 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.059 local terms energy: -163.603949 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -574.154001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.154001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517262 (E_RNA) where: Base-Base interactions energy: -419.790 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.001 local terms energy: -154.725997 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -554.648878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.648878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.881801 (E_RNA) where: Base-Base interactions energy: -403.694 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.006 local terms energy: -151.182065 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -563.839302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.839302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.237932 (E_RNA) where: Base-Base interactions energy: -408.729 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.149 local terms energy: -155.360100 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -565.745847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.745847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.006389 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.040 local terms energy: -150.364464 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -545.435884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.435884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.861140 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.002 local terms energy: -141.684524 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -538.984671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.984671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.937193 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.002 local terms energy: -146.035929 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -520.969718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.969718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.241120 (E_RNA) where: Base-Base interactions energy: -384.969 where: short stacking energy: -145.257 Base-Backbone interact. energy: -0.070 local terms energy: -136.202534 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -515.452896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.452896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.361456 (E_RNA) where: Base-Base interactions energy: -376.322 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.047 local terms energy: -139.992528 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -512.107884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.107884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.388822 (E_RNA) where: Base-Base interactions energy: -381.489 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.379 local terms energy: -130.521188 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -581.933640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.933640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.010623 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.001 local terms energy: -156.924679 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -569.071731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.071731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169686 (E_RNA) where: Base-Base interactions energy: -415.820 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.483 local terms energy: -152.866792 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -566.173007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.173007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.517440 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.280 local terms energy: -158.240527 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -564.938183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.938183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.176301 (E_RNA) where: Base-Base interactions energy: -412.153 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.000 local terms energy: -153.022880 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -559.862847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.862847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.956182 (E_RNA) where: Base-Base interactions energy: -398.274 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.003 local terms energy: -161.679369 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -558.693054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.693054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.919205 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.020 local terms energy: -149.861330 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -551.353937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.353937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.805921 (E_RNA) where: Base-Base interactions energy: -409.568 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.131 local terms energy: -142.106699 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -526.741643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.741643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.004968 (E_RNA) where: Base-Base interactions energy: -389.925 where: short stacking energy: -146.537 Base-Backbone interact. energy: -0.032 local terms energy: -137.047938 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -511.167393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.167393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.527318 (E_RNA) where: Base-Base interactions energy: -372.860 where: short stacking energy: -140.627 Base-Backbone interact. energy: -0.054 local terms energy: -138.613927 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -517.724964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.724964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.009711 (E_RNA) where: Base-Base interactions energy: -394.264 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.002 local terms energy: -130.123972 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -579.452108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.452108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.482316 (E_RNA) where: Base-Base interactions energy: -418.047 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.033 local terms energy: -161.402544 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -576.554494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.554494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.860366 (E_RNA) where: Base-Base interactions energy: -420.218 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.002 local terms energy: -156.640500 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -568.289857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.289857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705316 (E_RNA) where: Base-Base interactions energy: -412.843 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.011 local terms energy: -155.851280 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -566.885370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.885370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.965749 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.042 local terms energy: -156.935456 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -555.031405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.031405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.402701 (E_RNA) where: Base-Base interactions energy: -400.509 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.002 local terms energy: -154.892224 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -543.907561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.907561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.227680 (E_RNA) where: Base-Base interactions energy: -393.001 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.009 local terms energy: -151.218327 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -531.047753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.047753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.205447 (E_RNA) where: Base-Base interactions energy: -386.843 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.240 local terms energy: -144.122953 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -540.000187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.000187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.675046 (E_RNA) where: Base-Base interactions energy: -394.831 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.002 local terms energy: -145.841733 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -533.417339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.417339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.765268 (E_RNA) where: Base-Base interactions energy: -387.900 where: short stacking energy: -152.033 Base-Backbone interact. energy: -0.086 local terms energy: -146.791299 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -507.002486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.002486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.289562 (E_RNA) where: Base-Base interactions energy: -367.897 where: short stacking energy: -146.953 Base-Backbone interact. energy: -0.510 local terms energy: -138.882327 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -583.164552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.164552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.220036 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.239 local terms energy: -156.213169 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -579.038742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.038742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.116691 (E_RNA) where: Base-Base interactions energy: -410.520 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.003 local terms energy: -168.718385 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -567.406186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.406186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.443638 (E_RNA) where: Base-Base interactions energy: -413.204 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.002 local terms energy: -154.362683 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -550.438509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.438509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.751676 (E_RNA) where: Base-Base interactions energy: -395.736 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.006 local terms energy: -155.009054 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -562.803869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.606246 (E_RNA) where: Base-Base interactions energy: -410.742 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.014 local terms energy: -152.850445 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -533.487519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.487519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.033825 (E_RNA) where: Base-Base interactions energy: -382.630 where: short stacking energy: -146.090 Base-Backbone interact. energy: -0.072 local terms energy: -151.332029 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -530.420201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.420201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.588828 (E_RNA) where: Base-Base interactions energy: -385.119 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.056 local terms energy: -145.414109 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -528.328897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.328897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.798778 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.007 local terms energy: -136.571016 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -527.870800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.870800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229203 (E_RNA) where: Base-Base interactions energy: -396.168 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.004 local terms energy: -132.057828 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -498.657915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.657915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.158058 (E_RNA) where: Base-Base interactions energy: -364.811 where: short stacking energy: -137.289 Base-Backbone interact. energy: -0.306 local terms energy: -134.040976 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -599.708604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.708604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.851234 (E_RNA) where: Base-Base interactions energy: -426.148 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.001 local terms energy: -173.702166 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -578.417436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.417436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.926657 (E_RNA) where: Base-Base interactions energy: -413.875 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.052 local terms energy: -164.999759 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -571.982112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.982112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.155132 (E_RNA) where: Base-Base interactions energy: -416.954 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.034 local terms energy: -155.309704 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.173 (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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -552.349782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.349782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.483493 (E_RNA) where: Base-Base interactions energy: -397.505 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.126 local terms energy: -154.852650 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -554.965277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.965277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.365294 (E_RNA) where: Base-Base interactions energy: -410.309 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.042 local terms energy: -145.014384 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -547.046450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.046450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.460333 (E_RNA) where: Base-Base interactions energy: -389.033 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.600 local terms energy: -157.827407 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -531.873221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.873221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.071972 (E_RNA) where: Base-Base interactions energy: -387.286 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.470 local terms energy: -144.316094 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -528.918845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.918845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179615 (E_RNA) where: Base-Base interactions energy: -385.855 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.067 local terms energy: -143.257702 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -513.041835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.041835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.394359 (E_RNA) where: Base-Base interactions energy: -373.910 where: short stacking energy: -145.878 Base-Backbone interact. energy: -0.358 local terms energy: -139.125594 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -510.088856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.088856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.486070 (E_RNA) where: Base-Base interactions energy: -378.993 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.020 local terms energy: -132.806636 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -577.829280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.829280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.250542 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -173.312 Base-Backbone interact. energy: -0.605 local terms energy: -159.655866 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -582.941841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.941841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.166248 (E_RNA) where: Base-Base interactions energy: -426.121 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.044 local terms energy: -158.464820 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -571.335954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.335954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.614529 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.125 local terms energy: -157.314577 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -549.746730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.746730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.848516 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.000 local terms energy: -142.291129 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -559.162116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.162116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.017602 (E_RNA) where: Base-Base interactions energy: -403.766 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.244 local terms energy: -156.007146 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -540.554657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.554657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.010475 (E_RNA) where: Base-Base interactions energy: -403.456 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.011 local terms energy: -138.615998 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -532.193972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.193972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.486453 (E_RNA) where: Base-Base interactions energy: -392.430 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.024 local terms energy: -140.033267 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -531.095743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.095743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.216437 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.043 local terms energy: -134.144134 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -532.003473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.003473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.590415 (E_RNA) where: Base-Base interactions energy: -380.436 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.295 local terms energy: -151.859452 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -537.242312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.242312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.427324 (E_RNA) where: Base-Base interactions energy: -390.362 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.119 local terms energy: -147.946442 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -588.375907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.375907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.838951 (E_RNA) where: Base-Base interactions energy: -422.057 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.000 local terms energy: -166.782016 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -578.486914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.486914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643205 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.044 local terms energy: -164.535474 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -571.423614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.423614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112081 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.003 local terms energy: -169.060838 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -543.610490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.610490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.724716 (E_RNA) where: Base-Base interactions energy: -391.307 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.085 local terms energy: -152.333016 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -554.274519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.274519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.802065 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.214 local terms energy: -155.845554 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -543.281699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.281699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.702038 (E_RNA) where: Base-Base interactions energy: -390.864 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.006 local terms energy: -152.831858 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -534.267704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.267704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.670944 (E_RNA) where: Base-Base interactions energy: -393.286 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.053 local terms energy: -141.331353 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -525.427860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.427860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.744318 (E_RNA) where: Base-Base interactions energy: -391.394 where: short stacking energy: -152.513 Base-Backbone interact. energy: -0.001 local terms energy: -134.348741 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -531.600629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.600629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.779631 (E_RNA) where: Base-Base interactions energy: -384.209 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.012 local terms energy: -148.558452 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -506.749459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.749459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.301422 (E_RNA) where: Base-Base interactions energy: -377.908 where: short stacking energy: -146.876 Base-Backbone interact. energy: -0.117 local terms energy: -129.276765 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -589.762147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.762147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.013744 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.527 local terms energy: -169.907976 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.252 (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: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -580.084977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.084977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.408907 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.001 local terms energy: -164.839932 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -576.060363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.060363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.214913 (E_RNA) where: Base-Base interactions energy: -415.872 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.000 local terms energy: -160.342326 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -551.989638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.989638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.391940 (E_RNA) where: Base-Base interactions energy: -404.171 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.155 local terms energy: -148.066366 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -548.075883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.075883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.428051 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.038 local terms energy: -139.767480 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -550.035158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.035158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.436775 (E_RNA) where: Base-Base interactions energy: -397.362 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.218 local terms energy: -152.856585 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -537.792897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.792897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.300273 (E_RNA) where: Base-Base interactions energy: -395.632 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.021 local terms energy: -142.647428 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -539.912816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.369015 (E_RNA) where: Base-Base interactions energy: -393.232 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.002 local terms energy: -147.134258 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -526.828115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.828115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.988183 (E_RNA) where: Base-Base interactions energy: -382.876 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.880 local terms energy: -145.701619 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -513.964807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.964807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.287490 (E_RNA) where: Base-Base interactions energy: -380.171 where: short stacking energy: -147.073 Base-Backbone interact. energy: -0.302 local terms energy: -133.815005 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -583.688104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.688104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730198 (E_RNA) where: Base-Base interactions energy: -413.431 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.000 local terms energy: -170.298647 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -570.729426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.729426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.812410 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.010 local terms energy: -150.466283 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -585.662301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.662301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.961504 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.002 local terms energy: -163.440955 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -553.786771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.786771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.109235 (E_RNA) where: Base-Base interactions energy: -397.528 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.044 local terms energy: -156.536790 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -545.072478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.637218 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.124 local terms energy: -146.262592 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -550.100116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.100116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368383 (E_RNA) where: Base-Base interactions energy: -393.428 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.576 local terms energy: -156.364457 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -535.406770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.406770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.847167 (E_RNA) where: Base-Base interactions energy: -395.022 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.468 local terms energy: -140.356732 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -525.585914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.585914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.198115 (E_RNA) where: Base-Base interactions energy: -391.677 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.890 local terms energy: -133.631543 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -520.775717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.775717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.039092 (E_RNA) where: Base-Base interactions energy: -378.619 where: short stacking energy: -139.208 Base-Backbone interact. energy: -0.009 local terms energy: -142.411717 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -514.087946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.087946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.408113 (E_RNA) where: Base-Base interactions energy: -374.671 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.003 local terms energy: -141.304608 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -590.133674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.133674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.277120 (E_RNA) where: Base-Base interactions energy: -419.285 where: short stacking energy: -175.647 Base-Backbone interact. energy: -0.051 local terms energy: -170.940758 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -581.122937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.122937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.293656 (E_RNA) where: Base-Base interactions energy: -412.118 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.203 local terms energy: -168.972986 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -570.286048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.286048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.702646 (E_RNA) where: Base-Base interactions energy: -411.667 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.004 local terms energy: -159.031544 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -538.239226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.239226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.689927 (E_RNA) where: Base-Base interactions energy: -395.821 where: short stacking energy: -151.307 Base-Backbone interact. energy: 1.205 local terms energy: -145.139663 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -544.657844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.657844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.121725 (E_RNA) where: Base-Base interactions energy: -391.739 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.463 local terms energy: -152.920568 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -552.770174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.770174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.924172 (E_RNA) where: Base-Base interactions energy: -401.744 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.007 local terms energy: -152.173316 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -527.527685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.527685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.659651 (E_RNA) where: Base-Base interactions energy: -396.114 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.136 local terms energy: -131.409248 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -526.135530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.135530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.261979 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.004 local terms energy: -132.234650 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -521.878942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.878942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.954211 (E_RNA) where: Base-Base interactions energy: -385.421 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.822 local terms energy: -136.711536 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -510.268836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.268836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.560278 (E_RNA) where: Base-Base interactions energy: -383.260 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.099 local terms energy: -127.200621 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -590.392060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.392060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.682400 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -176.416 Base-Backbone interact. energy: -0.005 local terms energy: -164.325373 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -579.233412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.233412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.375655 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.569 local terms energy: -157.142662 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -563.474626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.474626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.652239 (E_RNA) where: Base-Base interactions energy: -410.108 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.239 local terms energy: -153.305329 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -541.233350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.233350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.431119 (E_RNA) where: Base-Base interactions energy: -394.878 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.025 local terms energy: -146.528287 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -574.486278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.486278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.731870 (E_RNA) where: Base-Base interactions energy: -414.187 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.002 local terms energy: -161.643651 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -546.289271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.289271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.475613 (E_RNA) where: Base-Base interactions energy: -396.570 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.361 local terms energy: -149.544053 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -540.301745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.301745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.446315 (E_RNA) where: Base-Base interactions energy: -400.045 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.048 local terms energy: -140.352806 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -526.434209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.434209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.330018 (E_RNA) where: Base-Base interactions energy: -372.332 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.315 local terms energy: -154.682535 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -514.937626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.937626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.200793 (E_RNA) where: Base-Base interactions energy: -391.378 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.004 local terms energy: -123.818935 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -516.785940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.785940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.419652 (E_RNA) where: Base-Base interactions energy: -387.928 where: short stacking energy: -149.824 Base-Backbone interact. energy: -0.004 local terms energy: -130.591305 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -581.731926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.731926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143135 (E_RNA) where: Base-Base interactions energy: -412.060 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.009 local terms energy: -170.472998 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -579.847757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.847757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.322463 (E_RNA) where: Base-Base interactions energy: -418.759 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.043 local terms energy: -162.721724 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -554.871111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.871111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.502463 (E_RNA) where: Base-Base interactions energy: -396.118 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.007 local terms energy: -159.377893 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -555.303852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.303852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.029390 (E_RNA) where: Base-Base interactions energy: -401.115 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.101 local terms energy: -154.813606 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -549.144278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.335856 (E_RNA) where: Base-Base interactions energy: -391.289 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.009 local terms energy: -160.179563 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -538.771964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.771964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.161218 (E_RNA) where: Base-Base interactions energy: -390.869 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.245 local terms energy: -148.047360 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -547.159726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.159726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.324856 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -150.925 Base-Backbone interact. energy: -0.244 local terms energy: -149.448678 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -528.117124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.117124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.861129 (E_RNA) where: Base-Base interactions energy: -380.728 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.287 local terms energy: -147.845182 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -529.600736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.600736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.784314 (E_RNA) where: Base-Base interactions energy: -391.073 where: short stacking energy: -150.237 Base-Backbone interact. energy: -0.051 local terms energy: -138.659657 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -506.946292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.946292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.179436 (E_RNA) where: Base-Base interactions energy: -368.376 where: short stacking energy: -147.263 Base-Backbone interact. energy: -0.186 local terms energy: -138.617929 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -579.573745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.573745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.693822 (E_RNA) where: Base-Base interactions energy: -417.609 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.017 local terms energy: -162.888774 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -580.599455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.599455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029047 (E_RNA) where: Base-Base interactions energy: -424.176 where: short stacking energy: -175.813 Base-Backbone interact. energy: -0.005 local terms energy: -158.037970 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -572.271191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.271191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.406203 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.126 local terms energy: -154.573574 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -551.737405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.737405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.961218 (E_RNA) where: Base-Base interactions energy: -394.346 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.046 local terms energy: -157.569346 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -538.084041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.084041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.327314 (E_RNA) where: Base-Base interactions energy: -395.133 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.097 local terms energy: -143.096821 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -547.415759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.415759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.727897 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -154.415 Base-Backbone interact. energy: -0.280 local terms energy: -148.316190 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -534.440114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.440114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.118056 (E_RNA) where: Base-Base interactions energy: -386.250 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.001 local terms energy: -148.867668 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -533.029135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.029135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.286670 (E_RNA) where: Base-Base interactions energy: -389.852 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.001 local terms energy: -143.433395 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -526.074077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.074077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.334476 (E_RNA) where: Base-Base interactions energy: -383.721 where: short stacking energy: -151.937 Base-Backbone interact. energy: -0.007 local terms energy: -142.606796 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -500.084612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.084612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.363065 (E_RNA) where: Base-Base interactions energy: -373.175 where: short stacking energy: -145.307 Base-Backbone interact. energy: -0.182 local terms energy: -127.006403 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -586.927777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.927777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990025 (E_RNA) where: Base-Base interactions energy: -429.844 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.575 local terms energy: -156.570935 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -585.778218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.778218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831360 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.001 local terms energy: -161.132133 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -570.595481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.595481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.946183 (E_RNA) where: Base-Base interactions energy: -413.935 where: short stacking energy: -163.580 Base-Backbone interact. energy: 3.370 local terms energy: -160.382198 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -565.134587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.134587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242396 (E_RNA) where: Base-Base interactions energy: -404.531 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.000 local terms energy: -160.710854 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -550.181760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.181760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.332820 (E_RNA) where: Base-Base interactions energy: -403.957 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.001 local terms energy: -146.374709 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -556.407031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.407031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.320384 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.037 local terms energy: -158.389210 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -536.265154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.265154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.838172 (E_RNA) where: Base-Base interactions energy: -389.046 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.626 local terms energy: -147.166747 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -542.849416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.849416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.089981 (E_RNA) where: Base-Base interactions energy: -388.810 where: short stacking energy: -150.244 Base-Backbone interact. energy: -0.001 local terms energy: -154.279242 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -509.690849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.690849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.836291 (E_RNA) where: Base-Base interactions energy: -384.988 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.035 local terms energy: -124.812710 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -490.674543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.674543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.000132 (E_RNA) where: Base-Base interactions energy: -364.859 where: short stacking energy: -135.685 Base-Backbone interact. energy: 0.122 local terms energy: -126.996628 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -584.687105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.687105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.885614 (E_RNA) where: Base-Base interactions energy: -423.861 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.002 local terms energy: -161.022691 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -582.986639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.986639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.105548 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.157 local terms energy: -166.355837 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.119 (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: 392 Temperature: 1.000000 Total energy: -573.717771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.717771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.973891 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.111 local terms energy: -158.138601 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -565.594428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.594428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.807391 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.001 local terms energy: -160.462213 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -549.978298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.978298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.390388 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.007 local terms energy: -144.048399 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -546.114391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.114391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.433269 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.047 local terms energy: -152.642369 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -543.970583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.970583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.632683 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.077 local terms energy: -149.922416 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -520.561028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.561028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.915024 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.610 local terms energy: -132.513613 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -513.263604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.263604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.325004 (E_RNA) where: Base-Base interactions energy: -384.100 where: short stacking energy: -152.801 Base-Backbone interact. energy: -0.012 local terms energy: -129.213091 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -519.881941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.881941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.422109 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.579 local terms energy: -141.967911 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -587.146609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.364438 (E_RNA) where: Base-Base interactions energy: -423.104 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.002 local terms energy: -164.258107 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -581.821475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.821475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.047570 (E_RNA) where: Base-Base interactions energy: -418.097 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.002 local terms energy: -163.949351 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -570.066609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.066609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599869 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.001 local terms energy: -156.776655 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -562.054769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.054769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.142313 (E_RNA) where: Base-Base interactions energy: -407.343 where: short stacking energy: -162.003 Base-Backbone interact. energy: 0.293 local terms energy: -155.092735 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -549.580580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.580580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.647831 (E_RNA) where: Base-Base interactions energy: -397.169 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.000 local terms energy: -152.478754 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -530.781490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.781490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.200068 (E_RNA) where: Base-Base interactions energy: -391.027 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.157 local terms energy: -140.016242 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -531.192398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.192398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.435268 (E_RNA) where: Base-Base interactions energy: -392.190 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.015 local terms energy: -139.230122 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -532.604614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.604614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.161612 (E_RNA) where: Base-Base interactions energy: -395.294 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.182 local terms energy: -137.685764 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -531.887791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.887791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.431588 (E_RNA) where: Base-Base interactions energy: -393.788 where: short stacking energy: -157.983 Base-Backbone interact. energy: 0.831 local terms energy: -139.473781 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -503.749045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.749045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.317920 (E_RNA) where: Base-Base interactions energy: -377.743 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.450 local terms energy: -128.879662 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.754 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -586.379299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.379299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.616205 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.016 local terms energy: -159.536121 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -579.404639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.404639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.765048 (E_RNA) where: Base-Base interactions energy: -413.697 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.001 local terms energy: -166.066379 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -576.754560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.754560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.869981 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.001 local terms energy: -156.029384 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -549.837060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.837060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.256893 (E_RNA) where: Base-Base interactions energy: -399.860 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.001 local terms energy: -150.396247 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -554.376126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.376126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.564131 (E_RNA) where: Base-Base interactions energy: -401.483 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.536 local terms energy: -152.545293 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -550.951891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.951891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.247336 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.002 local terms energy: -149.636273 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -542.150017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.150017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.387889 (E_RNA) where: Base-Base interactions energy: -389.342 where: short stacking energy: -152.722 Base-Backbone interact. energy: -0.093 local terms energy: -152.953064 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -528.881965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.881965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.164381 (E_RNA) where: Base-Base interactions energy: -391.300 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.010 local terms energy: -137.854364 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -507.066545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.066545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.419563 (E_RNA) where: Base-Base interactions energy: -371.264 where: short stacking energy: -143.556 Base-Backbone interact. energy: -0.109 local terms energy: -136.046957 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -512.839632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.839632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.529844 (E_RNA) where: Base-Base interactions energy: -365.018 where: short stacking energy: -142.914 Base-Backbone interact. energy: -0.090 local terms energy: -148.421660 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -590.223844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.223844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.574242 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.002 local terms energy: -175.815865 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -581.259373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.259373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.420724 (E_RNA) where: Base-Base interactions energy: -416.791 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.001 local terms energy: -164.628896 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -560.005341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.005341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.133943 (E_RNA) where: Base-Base interactions energy: -400.651 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.653 local terms energy: -158.830100 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -555.279622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.279622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.485200 (E_RNA) where: Base-Base interactions energy: -400.548 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.002 local terms energy: -154.935279 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -554.105482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.105482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.445379 (E_RNA) where: Base-Base interactions energy: -411.568 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.577 local terms energy: -142.300217 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -556.642718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.642718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.987514 (E_RNA) where: Base-Base interactions energy: -412.622 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.007 local terms energy: -144.358530 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -533.149456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.149456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.375112 (E_RNA) where: Base-Base interactions energy: -385.665 where: short stacking energy: -144.111 Base-Backbone interact. energy: -0.065 local terms energy: -147.645470 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -531.249043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.249043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.572160 (E_RNA) where: Base-Base interactions energy: -382.155 where: short stacking energy: -146.815 Base-Backbone interact. energy: -0.041 local terms energy: -149.375883 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -526.186013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.186013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.555279 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.101 local terms energy: -127.726372 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -527.540743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.540743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.281028 (E_RNA) where: Base-Base interactions energy: -384.532 where: short stacking energy: -147.523 Base-Backbone interact. energy: -0.143 local terms energy: -143.605946 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -585.271556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.271556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.484467 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.001 local terms energy: -162.934408 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -583.526127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.526127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.955388 (E_RNA) where: Base-Base interactions energy: -415.678 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.004 local terms energy: -168.273444 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -559.413868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.413868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.139471 (E_RNA) where: Base-Base interactions energy: -403.688 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.739 local terms energy: -155.712315 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -556.174962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.174962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.482889 (E_RNA) where: Base-Base interactions energy: -395.700 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.001 local terms energy: -160.798034 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -556.793874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.793874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.193681 (E_RNA) where: Base-Base interactions energy: -402.989 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.022 local terms energy: -154.182951 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -551.687617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.687617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.953286 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.047 local terms energy: -149.916109 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -528.189694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.189694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.378767 (E_RNA) where: Base-Base interactions energy: -394.923 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.172 local terms energy: -133.283619 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -526.130377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.130377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.204266 (E_RNA) where: Base-Base interactions energy: -373.915 where: short stacking energy: -144.610 Base-Backbone interact. energy: -0.004 local terms energy: -153.285304 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -518.262169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.262169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.909282 (E_RNA) where: Base-Base interactions energy: -373.740 where: short stacking energy: -138.746 Base-Backbone interact. energy: -0.679 local terms energy: -145.028110 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -508.546761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.546761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.140914 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -135.707 Base-Backbone interact. energy: -0.174 local terms energy: -130.174727 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -594.869838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.869838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.998661 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -175.627 Base-Backbone interact. energy: -0.003 local terms energy: -167.065220 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -577.690173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.690173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.875652 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.249 local terms energy: -162.824684 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -561.075637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.075637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.254469 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -168.392 Base-Backbone interact. energy: 0.158 local terms energy: -148.989671 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -567.879380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.879380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.212376 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.006 local terms energy: -158.383401 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -551.075384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.075384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.357215 (E_RNA) where: Base-Base interactions energy: -404.763 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.022 local terms energy: -146.776621 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -548.862169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.862169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.970676 (E_RNA) where: Base-Base interactions energy: -399.699 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.022 local terms energy: -149.249180 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -523.909859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.909859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.217103 (E_RNA) where: Base-Base interactions energy: -377.067 where: short stacking energy: -142.341 Base-Backbone interact. energy: -0.097 local terms energy: -147.052901 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -536.043985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.043985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.874594 (E_RNA) where: Base-Base interactions energy: -393.905 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.075 local terms energy: -142.895089 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -501.722168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.722168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.355883 (E_RNA) where: Base-Base interactions energy: -376.393 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.047 local terms energy: -126.219143 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -528.886573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.886573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.283273 (E_RNA) where: Base-Base interactions energy: -388.614 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.005 local terms energy: -140.664884 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -585.491606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.491606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.743822 (E_RNA) where: Base-Base interactions energy: -426.574 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.014 local terms energy: -159.156430 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -582.929669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.929669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.152699 (E_RNA) where: Base-Base interactions energy: -420.340 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.004 local terms energy: -162.809310 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -568.981316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.981316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.112661 (E_RNA) where: Base-Base interactions energy: -416.160 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.014 local terms energy: -152.938169 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -565.800265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.800265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.938249 (E_RNA) where: Base-Base interactions energy: -410.306 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.314 local terms energy: -155.318535 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -546.743770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.743770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.341389 (E_RNA) where: Base-Base interactions energy: -398.764 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.024 local terms energy: -148.887684 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.598 (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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -540.488730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.488730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.753014 (E_RNA) where: Base-Base interactions energy: -398.321 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.114 local terms energy: -142.317931 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -529.435561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.435561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.966781 (E_RNA) where: Base-Base interactions energy: -377.560 where: short stacking energy: -146.678 Base-Backbone interact. energy: -0.002 local terms energy: -152.404261 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -535.152177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.152177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.404542 (E_RNA) where: Base-Base interactions energy: -384.833 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.051 local terms energy: -150.520605 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -528.542641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.542641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.210621 (E_RNA) where: Base-Base interactions energy: -381.846 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.252 local terms energy: -147.165456 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.668 (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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -516.853465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.853465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.491534 (E_RNA) where: Base-Base interactions energy: -375.591 where: short stacking energy: -147.179 Base-Backbone interact. energy: -0.046 local terms energy: -142.017279 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -579.256030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.256030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.568636 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.195 local terms energy: -165.049554 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -579.688439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.688439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.958662 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.005 local terms energy: -165.578664 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -558.347844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.347844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.680660 (E_RNA) where: Base-Base interactions energy: -411.563 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.047 local terms energy: -147.070147 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -564.180247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.180247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.390165 (E_RNA) where: Base-Base interactions energy: -410.049 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.007 local terms energy: -154.333664 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -554.664702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.664702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.113424 (E_RNA) where: Base-Base interactions energy: -407.103 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.000 local terms energy: -148.240146 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -550.574085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.574085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.744064 (E_RNA) where: Base-Base interactions energy: -406.994 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.176 local terms energy: -143.932334 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -549.666087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.666087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.004582 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -153.311 Base-Backbone interact. energy: -0.049 local terms energy: -152.858750 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -534.425643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.425643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.576068 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.046 local terms energy: -136.214586 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.150 (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: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -515.154842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.154842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.833804 (E_RNA) where: Base-Base interactions energy: -378.310 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.162 local terms energy: -137.361899 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -501.641185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.641185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.208310 (E_RNA) where: Base-Base interactions energy: -378.922 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.241 local terms energy: -123.045608 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -588.992887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.337988 (E_RNA) where: Base-Base interactions energy: -420.838 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.001 local terms energy: -168.498659 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -575.447164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.447164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.731867 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.360 local terms energy: -152.061202 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -572.433461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.433461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.641681 (E_RNA) where: Base-Base interactions energy: -410.318 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.021 local terms energy: -162.302550 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -558.379967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.379967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.851758 (E_RNA) where: Base-Base interactions energy: -398.734 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.043 local terms energy: -160.074989 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -542.440686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.440686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.657488 (E_RNA) where: Base-Base interactions energy: -392.711 where: short stacking energy: -149.728 Base-Backbone interact. energy: -0.088 local terms energy: -150.965291 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -553.288537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.288537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.577806 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.001 local terms energy: -155.212530 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -532.085036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.085036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.070558 (E_RNA) where: Base-Base interactions energy: -385.690 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.092 local terms energy: -148.586488 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -524.042643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.042643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.325457 (E_RNA) where: Base-Base interactions energy: -392.213 where: short stacking energy: -148.201 Base-Backbone interact. energy: -0.173 local terms energy: -131.939111 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -490.304388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.304388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.794534 (E_RNA) where: Base-Base interactions energy: -362.656 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.284 local terms energy: -127.854678 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -504.890799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.890799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.402296 (E_RNA) where: Base-Base interactions energy: -384.950 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.047 local terms energy: -120.405339 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -581.069394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.069394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.109856 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.290 local terms energy: -157.574619 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -580.272339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.272339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.739753 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.008 local terms energy: -162.599971 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -572.065225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.065225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.200436 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.005 local terms energy: -161.928766 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -545.725549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.725549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.117461 (E_RNA) where: Base-Base interactions energy: -386.749 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.018 local terms energy: -159.350890 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -553.031142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.031142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.283919 (E_RNA) where: Base-Base interactions energy: -396.701 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.012 local terms energy: -156.570535 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -555.969422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.969422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.643747 (E_RNA) where: Base-Base interactions energy: -400.374 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.018 local terms energy: -156.251572 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -525.694363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.694363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.957740 (E_RNA) where: Base-Base interactions energy: -400.318 where: short stacking energy: -154.457 Base-Backbone interact. energy: -0.003 local terms energy: -127.298620 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -519.435076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.435076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.687642 (E_RNA) where: Base-Base interactions energy: -385.813 where: short stacking energy: -152.511 Base-Backbone interact. energy: 0.236 local terms energy: -134.110618 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -522.203783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.203783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.545492 (E_RNA) where: Base-Base interactions energy: -373.052 where: short stacking energy: -141.657 Base-Backbone interact. energy: -0.809 local terms energy: -148.684593 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -499.259476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.259476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.610981 (E_RNA) where: Base-Base interactions energy: -366.293 where: short stacking energy: -137.143 Base-Backbone interact. energy: -0.096 local terms energy: -133.222841 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -584.643775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.643775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.960255 (E_RNA) where: Base-Base interactions energy: -421.497 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.127 local terms energy: -163.336471 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -586.512639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.512639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.593951 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.156 local terms energy: -170.418416 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.081 (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: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -571.926768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.926768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.294532 (E_RNA) where: Base-Base interactions energy: -412.615 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.032 local terms energy: -159.730306 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -546.637875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.637875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.717530 (E_RNA) where: Base-Base interactions energy: -394.185 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.113 local terms energy: -154.078719 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -545.119455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.119455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.449867 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.084 local terms energy: -135.943753 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -544.029726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.029726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.462253 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.005 local terms energy: -143.388523 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -534.517894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.517894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.912939 (E_RNA) where: Base-Base interactions energy: -402.226 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.415 local terms energy: -133.781219 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -519.566783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.566783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.691981 (E_RNA) where: Base-Base interactions energy: -377.157 where: short stacking energy: -144.028 Base-Backbone interact. energy: -0.094 local terms energy: -142.441050 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -527.366505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.366505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.761588 (E_RNA) where: Base-Base interactions energy: -372.006 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.601 local terms energy: -155.155023 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -502.745486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.745486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.861894 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.011 local terms energy: -129.221294 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 1.116 (S_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: -583.137386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.137386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.396322 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.478 local terms energy: -162.784985 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -565.807947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.807947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.956517 (E_RNA) where: Base-Base interactions energy: -409.149 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.531 local terms energy: -156.276406 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -562.507908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.507908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840182 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -163.433 Base-Backbone interact. energy: 0.199 local terms energy: -152.530515 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -553.791135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.791135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.097886 (E_RNA) where: Base-Base interactions energy: -398.955 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.292 local terms energy: -154.851019 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -546.820365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.820365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.016172 (E_RNA) where: Base-Base interactions energy: -394.590 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.243 local terms energy: -152.241693 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -540.122223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.122223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.638969 (E_RNA) where: Base-Base interactions energy: -399.701 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.610 local terms energy: -140.328132 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -547.842306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.842306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.288603 (E_RNA) where: Base-Base interactions energy: -392.779 where: short stacking energy: -150.131 Base-Backbone interact. energy: -0.003 local terms energy: -155.506598 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -540.249685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.249685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.384802 (E_RNA) where: Base-Base interactions energy: -400.969 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.295 local terms energy: -139.121664 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -504.230008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.230008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.602431 (E_RNA) where: Base-Base interactions energy: -369.317 where: short stacking energy: -143.938 Base-Backbone interact. energy: -0.046 local terms energy: -135.240017 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -494.859443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.859443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.015225 (E_RNA) where: Base-Base interactions energy: -374.521 where: short stacking energy: -146.748 Base-Backbone interact. energy: -0.004 local terms energy: -120.489462 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -583.427256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.427256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.626389 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.025 local terms energy: -158.783155 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -574.966791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.966791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.192867 (E_RNA) where: Base-Base interactions energy: -416.314 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.001 local terms energy: -158.877439 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -566.210977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.894458 (E_RNA) where: Base-Base interactions energy: -407.463 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.184 local terms energy: -159.247340 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -559.454072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.454072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.762147 (E_RNA) where: Base-Base interactions energy: -403.847 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.001 local terms energy: -155.914144 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -549.765255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.765255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.009241 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.001 local terms energy: -147.670748 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -527.368815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.368815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.666418 (E_RNA) where: Base-Base interactions energy: -380.531 where: short stacking energy: -151.055 Base-Backbone interact. energy: -0.119 local terms energy: -149.302483 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -542.455587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.455587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.693417 (E_RNA) where: Base-Base interactions energy: -396.172 where: short stacking energy: -150.215 Base-Backbone interact. energy: -0.098 local terms energy: -146.423556 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -533.516654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.516654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.822688 (E_RNA) where: Base-Base interactions energy: -384.322 where: short stacking energy: -149.644 Base-Backbone interact. energy: -0.002 local terms energy: -149.498561 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -517.076941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.076941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.391591 (E_RNA) where: Base-Base interactions energy: -389.334 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.001 local terms energy: -128.056804 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -491.608139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.608139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.209045 (E_RNA) where: Base-Base interactions energy: -365.835 where: short stacking energy: -141.229 Base-Backbone interact. energy: -0.299 local terms energy: -126.074771 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -572.778129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.778129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.960152 (E_RNA) where: Base-Base interactions energy: -412.143 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.004 local terms energy: -160.813582 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -577.074931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.074931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.625945 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.497 local terms energy: -164.901935 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -573.424821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.424821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.640615 (E_RNA) where: Base-Base interactions energy: -413.875 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.008 local terms energy: -159.757652 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -562.822788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.822788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.066020 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.023 local terms energy: -155.629010 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -545.057923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.057923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.600922 (E_RNA) where: Base-Base interactions energy: -404.150 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.016 local terms energy: -141.434451 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -532.132318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.132318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.245540 (E_RNA) where: Base-Base interactions energy: -398.018 where: short stacking energy: -146.796 Base-Backbone interact. energy: -0.517 local terms energy: -133.710538 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -531.067203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.067203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.206107 (E_RNA) where: Base-Base interactions energy: -381.841 where: short stacking energy: -148.371 Base-Backbone interact. energy: -0.795 local terms energy: -149.097009 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -517.929038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.929038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.383617 (E_RNA) where: Base-Base interactions energy: -388.240 where: short stacking energy: -148.134 Base-Backbone interact. energy: -0.162 local terms energy: -129.981298 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -506.833327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.833327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.382467 (E_RNA) where: Base-Base interactions energy: -376.280 where: short stacking energy: -143.847 Base-Backbone interact. energy: -0.007 local terms energy: -131.095517 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -499.792476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.792476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.027425 (E_RNA) where: Base-Base interactions energy: -376.373 where: short stacking energy: -142.607 Base-Backbone interact. energy: -0.575 local terms energy: -123.079462 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) out arg RESULTS//1/CDK4_2-22ff0414_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: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -586.344463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.344463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.565207 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.002 local terms energy: -166.950837 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.221 (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: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -572.205148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.205148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.652186 (E_RNA) where: Base-Base interactions energy: -410.869 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.358 local terms energy: -161.424815 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -572.470708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.470708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.556958 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.001 local terms energy: -158.025177 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -562.340138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.340138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.935863 (E_RNA) where: Base-Base interactions energy: -408.696 where: short stacking energy: -161.540 Base-Backbone interact. energy: 0.076 local terms energy: -156.604114 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -558.141364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.141364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.391752 (E_RNA) where: Base-Base interactions energy: -402.456 where: short stacking energy: -158.733 Base-Backbone interact. energy: -0.487 local terms energy: -155.448331 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -527.956773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.956773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.841775 (E_RNA) where: Base-Base interactions energy: -384.825 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.088 local terms energy: -143.928286 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -527.641192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.641192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.846908 (E_RNA) where: Base-Base interactions energy: -388.411 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.124 local terms energy: -139.312184 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -521.002806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.002806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.801771 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.202 local terms energy: -134.067845 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -525.434364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.434364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.519594 (E_RNA) where: Base-Base interactions energy: -384.854 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.001 local terms energy: -140.664280 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -500.573932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.573932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.186275 (E_RNA) where: Base-Base interactions energy: -365.611 where: short stacking energy: -144.995 Base-Backbone interact. energy: -0.027 local terms energy: -135.548116 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE