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/CDK4-130de551/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4-130de551/inputs/seq.fa: 2 curr_seq: _GGUAAUCCGGAGUGAGCAAUU_ curr_seq: _UUGCUCACUCCGGAUUACCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUAAUCCGGAGUGAGCAAUU chainId: B, chainSeq: UUGCUCACUCCGGAUUACCUU 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/CDK4-130de551/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4-130de551/inputs/seq.fa: 2 curr_seq: _GGUAAUCCGGAGUGAGCAAUU_ curr_seq: _UUGCUCACUCCGGAUUACCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUAAUCCGGAGUGAGCAAUU chainId: B, chainSeq: UUGCUCACUCCGGAUUACCUU 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/CDK4-130de551/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4-130de551/inputs/seq.fa: 2 curr_seq: _GGUAAUCCGGAGUGAGCAAUU_ curr_seq: _UUGCUCACUCCGGAUUACCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUAAUCCGGAGUGAGCAAUU chainId: B, chainSeq: UUGCUCACUCCGGAUUACCUU 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/CDK4-130de551/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4-130de551/inputs/seq.fa: 2 curr_seq: _GGUAAUCCGGAGUGAGCAAUU_ curr_seq: _UUGCUCACUCCGGAUUACCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUAAUCCGGAGUGAGCAAUU chainId: B, chainSeq: UUGCUCACUCCGGAUUACCUU 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/CDK4-130de551/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4-130de551/inputs/seq.fa: 2 curr_seq: _GGUAAUCCGGAGUGAGCAAUU_ curr_seq: _UUGCUCACUCCGGAUUACCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUAAUCCGGAGUGAGCAAUU chainId: B, chainSeq: UUGCUCACUCCGGAUUACCUU 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/CDK4-130de551/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4-130de551/inputs/seq.fa: 2 curr_seq: _GGUAAUCCGGAGUGAGCAAUU_ curr_seq: _UUGCUCACUCCGGAUUACCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUAAUCCGGAGUGAGCAAUU chainId: B, chainSeq: UUGCUCACUCCGGAUUACCUU 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/CDK4-130de551/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4-130de551/inputs/seq.fa: 2 curr_seq: _GGUAAUCCGGAGUGAGCAAUU_ curr_seq: _UUGCUCACUCCGGAUUACCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUAAUCCGGAGUGAGCAAUU chainId: B, chainSeq: UUGCUCACUCCGGAUUACCUU 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/CDK4-130de551/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4-130de551/inputs/seq.fa: 2 curr_seq: _GGUAAUCCGGAGUGAGCAAUU_ curr_seq: _UUGCUCACUCCGGAUUACCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUAAUCCGGAGUGAGCAAUU chainId: B, chainSeq: UUGCUCACUCCGGAUUACCUU 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/CDK4-130de551/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4-130de551/inputs/seq.fa: 2 curr_seq: _GGUAAUCCGGAGUGAGCAAUU_ curr_seq: _UUGCUCACUCCGGAUUACCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUAAUCCGGAGUGAGCAAUU chainId: B, chainSeq: UUGCUCACUCCGGAUUACCUU 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/CDK4-130de551/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDK4-130de551/inputs/seq.fa: 2 curr_seq: _GGUAAUCCGGAGUGAGCAAUU_ curr_seq: _UUGCUCACUCCGGAUUACCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUAAUCCGGAGUGAGCAAUU chainId: B, chainSeq: UUGCUCACUCCGGAUUACCUU 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: 647.611796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.611796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.990428 (E_RNA) where: Base-Base interactions energy: -1.416 where: short stacking energy: -1.416 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: 746.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.696 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 647.611796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.611796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.990428 (E_RNA) where: Base-Base interactions energy: -1.416 where: short stacking energy: -1.416 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: 746.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.696 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 647.611796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.611796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.990428 (E_RNA) where: Base-Base interactions energy: -1.416 where: short stacking energy: -1.416 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: 746.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.696 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 647.611796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.611796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.990428 (E_RNA) where: Base-Base interactions energy: -1.416 where: short stacking energy: -1.416 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: 746.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 647.611796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.611796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.990428 (E_RNA) where: Base-Base interactions energy: -1.416 where: short stacking energy: -1.416 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: 746.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.696 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 647.611796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.611796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.990428 (E_RNA) where: Base-Base interactions energy: -1.416 where: short stacking energy: -1.416 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: 746.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.696 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 647.611796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.611796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.990428 (E_RNA) where: Base-Base interactions energy: -1.416 where: short stacking energy: -1.416 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: 746.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 647.611796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.611796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.990428 (E_RNA) where: Base-Base interactions energy: -1.416 where: short stacking energy: -1.416 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: 746.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 647.611796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.611796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.990428 (E_RNA) where: Base-Base interactions energy: -1.416 where: short stacking energy: -1.416 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: 746.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.696 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 647.611796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.611796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.990428 (E_RNA) where: Base-Base interactions energy: -1.416 where: short stacking energy: -1.416 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: 746.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -371.333452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.333452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.906417 (E_RNA) where: Base-Base interactions energy: -255.635 where: short stacking energy: -88.594 Base-Backbone interact. energy: -0.935 local terms energy: -121.335863 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -354.430953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.430953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.892053 (E_RNA) where: Base-Base interactions energy: -257.785 where: short stacking energy: -87.994 Base-Backbone interact. energy: -0.203 local terms energy: -106.861703 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -344.879982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.879982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.359430 (E_RNA) where: Base-Base interactions energy: -229.710 where: short stacking energy: -85.525 Base-Backbone interact. energy: -0.082 local terms energy: -124.918995 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -336.654683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.654683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.425777 (E_RNA) where: Base-Base interactions energy: -235.247 where: short stacking energy: -91.157 Base-Backbone interact. energy: -0.141 local terms energy: -110.472353 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -335.697706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.697706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.775157 (E_RNA) where: Base-Base interactions energy: -235.385 where: short stacking energy: -104.342 Base-Backbone interact. energy: -0.102 local terms energy: -109.288705 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -330.651294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.651294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.138942 (E_RNA) where: Base-Base interactions energy: -233.964 where: short stacking energy: -74.221 Base-Backbone interact. energy: -0.345 local terms energy: -100.829432 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -17.248 Dist. restrs. and SS energy: 4.488 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -294.028321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.028321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.100817 (E_RNA) where: Base-Base interactions energy: -202.475 where: short stacking energy: -69.041 Base-Backbone interact. energy: 0.445 local terms energy: -105.701178 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 13.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -236.751880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.751880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.649273 (E_RNA) where: Base-Base interactions energy: -163.435 where: short stacking energy: -62.098 Base-Backbone interact. energy: 0.125 local terms energy: -93.973561 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 17.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.635 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -311.028590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.028590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.507424 (E_RNA) where: Base-Base interactions energy: -221.624 where: short stacking energy: -89.481 Base-Backbone interact. energy: -0.228 local terms energy: -101.655484 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 12.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -254.397570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.397570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.181190 (E_RNA) where: Base-Base interactions energy: -192.728 where: short stacking energy: -63.641 Base-Backbone interact. energy: 0.967 local terms energy: -78.420115 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -4.953 Dist. restrs. and SS energy: 15.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -374.277224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.277224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.296847 (E_RNA) where: Base-Base interactions energy: -273.780 where: short stacking energy: -89.113 Base-Backbone interact. energy: -0.144 local terms energy: -105.553641 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 5.020 (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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -400.010328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.010328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.593377 (E_RNA) where: Base-Base interactions energy: -302.587 where: short stacking energy: -106.068 Base-Backbone interact. energy: -1.106 local terms energy: -100.162252 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -340.557961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.557961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.310990 (E_RNA) where: Base-Base interactions energy: -252.970 where: short stacking energy: -89.338 Base-Backbone interact. energy: -0.543 local terms energy: -95.043177 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -377.535878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.535878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.333897 (E_RNA) where: Base-Base interactions energy: -272.594 where: short stacking energy: -90.900 Base-Backbone interact. energy: -0.706 local terms energy: -108.034389 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -356.275005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.275005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.683259 (E_RNA) where: Base-Base interactions energy: -251.780 where: short stacking energy: -69.063 Base-Backbone interact. energy: -1.222 local terms energy: -106.681350 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -339.034067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.034067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.153466 (E_RNA) where: Base-Base interactions energy: -233.277 where: short stacking energy: -84.163 Base-Backbone interact. energy: 0.198 local terms energy: -116.074787 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 10.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -352.642840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.642840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.068995 (E_RNA) where: Base-Base interactions energy: -258.765 where: short stacking energy: -93.073 Base-Backbone interact. energy: 0.201 local terms energy: -101.505278 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -351.247478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.247478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.900347 (E_RNA) where: Base-Base interactions energy: -252.811 where: short stacking energy: -85.753 Base-Backbone interact. energy: -0.022 local terms energy: -107.155773 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -20.481 Dist. restrs. and SS energy: 8.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -296.716367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.716367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.610902 (E_RNA) where: Base-Base interactions energy: -203.046 where: short stacking energy: -79.851 Base-Backbone interact. energy: -0.944 local terms energy: -104.958769 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 11.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -299.606645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.606645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.280360 (E_RNA) where: Base-Base interactions energy: -228.341 where: short stacking energy: -70.443 Base-Backbone interact. energy: 3.041 local terms energy: -87.432521 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -423.792609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.792609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.037597 (E_RNA) where: Base-Base interactions energy: -299.202 where: short stacking energy: -96.114 Base-Backbone interact. energy: -1.124 local terms energy: -127.711998 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 4.245 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -387.783573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.783573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.290644 (E_RNA) where: Base-Base interactions energy: -272.836 where: short stacking energy: -91.561 Base-Backbone interact. energy: 0.057 local terms energy: -118.855456 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -387.654511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.654511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.553667 (E_RNA) where: Base-Base interactions energy: -277.866 where: short stacking energy: -92.837 Base-Backbone interact. energy: -0.224 local terms energy: -117.648790 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -338.214945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.214945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.983958 (E_RNA) where: Base-Base interactions energy: -252.133 where: short stacking energy: -84.340 Base-Backbone interact. energy: -0.616 local terms energy: -98.032601 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -412.893762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.893762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.047386 (E_RNA) where: Base-Base interactions energy: -306.915 where: short stacking energy: -103.895 Base-Backbone interact. energy: -0.223 local terms energy: -107.909106 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -339.078435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.078435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.937923 (E_RNA) where: Base-Base interactions energy: -249.528 where: short stacking energy: -82.929 Base-Backbone interact. energy: -0.205 local terms energy: -97.205843 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -372.875086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.875086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.172544 (E_RNA) where: Base-Base interactions energy: -272.847 where: short stacking energy: -105.120 Base-Backbone interact. energy: -0.625 local terms energy: -111.700471 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 12.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -463.266255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.266255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.864902 (E_RNA) where: Base-Base interactions energy: -333.208 where: short stacking energy: -129.253 Base-Backbone interact. energy: -0.209 local terms energy: -134.447538 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -341.819557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.819557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.528756 (E_RNA) where: Base-Base interactions energy: -260.623 where: short stacking energy: -101.986 Base-Backbone interact. energy: -0.509 local terms energy: -93.396854 where: bonds (distance) C4'-P energy: -10.216 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 12.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -323.024316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.024316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.808550 (E_RNA) where: Base-Base interactions energy: -233.373 where: short stacking energy: -90.731 Base-Backbone interact. energy: -0.375 local terms energy: -102.060776 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 12.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -436.803159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.803159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.821980 (E_RNA) where: Base-Base interactions energy: -322.321 where: short stacking energy: -106.647 Base-Backbone interact. energy: -0.433 local terms energy: -118.067547 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -389.973789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.973789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.256606 (E_RNA) where: Base-Base interactions energy: -278.135 where: short stacking energy: -96.099 Base-Backbone interact. energy: 0.216 local terms energy: -119.337698 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -392.912508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.912508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.942694 (E_RNA) where: Base-Base interactions energy: -286.616 where: short stacking energy: -102.902 Base-Backbone interact. energy: -0.385 local terms energy: -116.941289 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 11.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -425.095364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.095364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.787846 (E_RNA) where: Base-Base interactions energy: -304.914 where: short stacking energy: -113.551 Base-Backbone interact. energy: -0.418 local terms energy: -124.953706 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -392.113685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.113685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.305488 (E_RNA) where: Base-Base interactions energy: -296.524 where: short stacking energy: -104.179 Base-Backbone interact. energy: 0.039 local terms energy: -104.820228 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 9.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -399.525155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.525155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.415399 (E_RNA) where: Base-Base interactions energy: -300.911 where: short stacking energy: -101.591 Base-Backbone interact. energy: -1.266 local terms energy: -102.238368 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -342.722549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.722549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.616145 (E_RNA) where: Base-Base interactions energy: -244.972 where: short stacking energy: -80.777 Base-Backbone interact. energy: -0.579 local terms energy: -111.066001 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 13.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -447.304916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.304916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.198568 (E_RNA) where: Base-Base interactions energy: -332.630 where: short stacking energy: -128.881 Base-Backbone interact. energy: -0.836 local terms energy: -121.732948 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -371.002810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.002810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.856205 (E_RNA) where: Base-Base interactions energy: -284.313 where: short stacking energy: -111.336 Base-Backbone interact. energy: -0.718 local terms energy: -91.824745 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -338.005988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.005988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.783290 (E_RNA) where: Base-Base interactions energy: -244.990 where: short stacking energy: -86.047 Base-Backbone interact. energy: -0.208 local terms energy: -103.584730 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 10.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -434.646064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.646064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.409180 (E_RNA) where: Base-Base interactions energy: -323.310 where: short stacking energy: -109.075 Base-Backbone interact. energy: -0.749 local terms energy: -113.349420 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -417.188666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.188666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.701684 (E_RNA) where: Base-Base interactions energy: -307.261 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.381 local terms energy: -122.801171 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 11.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -457.109629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.109629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.188376 (E_RNA) where: Base-Base interactions energy: -337.674 where: short stacking energy: -127.097 Base-Backbone interact. energy: -0.361 local terms energy: -123.153283 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -392.313937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.313937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.032888 (E_RNA) where: Base-Base interactions energy: -281.167 where: short stacking energy: -98.563 Base-Backbone interact. energy: 1.281 local terms energy: -123.147175 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 10.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -507.364735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.364735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.555284 (E_RNA) where: Base-Base interactions energy: -373.402 where: short stacking energy: -140.575 Base-Backbone interact. energy: -0.419 local terms energy: -134.734187 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -433.344339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.344339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.398770 (E_RNA) where: Base-Base interactions energy: -315.127 where: short stacking energy: -111.644 Base-Backbone interact. energy: -1.590 local terms energy: -125.994439 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 9.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -481.898289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.898289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.132300 (E_RNA) where: Base-Base interactions energy: -351.501 where: short stacking energy: -129.125 Base-Backbone interact. energy: -0.479 local terms energy: -132.151949 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -328.523708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.523708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.393513 (E_RNA) where: Base-Base interactions energy: -246.565 where: short stacking energy: -101.239 Base-Backbone interact. energy: -0.069 local terms energy: -98.760092 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 16.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -347.354969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.354969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.177228 (E_RNA) where: Base-Base interactions energy: -256.622 where: short stacking energy: -96.257 Base-Backbone interact. energy: 0.224 local terms energy: -99.779526 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 8.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -333.403906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.403906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.161737 (E_RNA) where: Base-Base interactions energy: -240.037 where: short stacking energy: -83.517 Base-Backbone interact. energy: -0.095 local terms energy: -102.029784 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 8.758 (S_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: 7 Temperature: 0.900000 Total energy: -437.066905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.066905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.127164 (E_RNA) where: Base-Base interactions energy: -321.187 where: short stacking energy: -108.493 Base-Backbone interact. energy: -0.212 local terms energy: -118.728300 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 3.060 (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: 7 Temperature: 0.950000 Total energy: -474.478766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.478766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.275927 (E_RNA) where: Base-Base interactions energy: -342.395 where: short stacking energy: -123.589 Base-Backbone interact. energy: -0.232 local terms energy: -135.649184 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 3.797 (S_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: 7 Temperature: 1.000000 Total energy: -440.231897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.231897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.534265 (E_RNA) where: Base-Base interactions energy: -325.486 where: short stacking energy: -126.930 Base-Backbone interact. energy: -0.532 local terms energy: -124.516409 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 10.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -522.072881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.072881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.367048 (E_RNA) where: Base-Base interactions energy: -385.593 where: short stacking energy: -146.544 Base-Backbone interact. energy: -0.021 local terms energy: -136.752816 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -382.840219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.840219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.363249 (E_RNA) where: Base-Base interactions energy: -273.718 where: short stacking energy: -92.475 Base-Backbone interact. energy: 0.031 local terms energy: -114.675681 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -464.752417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.752417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.712286 (E_RNA) where: Base-Base interactions energy: -345.427 where: short stacking energy: -125.243 Base-Backbone interact. energy: 0.274 local terms energy: -125.559716 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -456.836634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.836634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.811741 (E_RNA) where: Base-Base interactions energy: -331.877 where: short stacking energy: -132.270 Base-Backbone interact. energy: -0.070 local terms energy: -134.958471 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -363.802900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.802900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.671308 (E_RNA) where: Base-Base interactions energy: -269.487 where: short stacking energy: -101.987 Base-Backbone interact. energy: -0.878 local terms energy: -102.306593 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -327.399242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.399242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.061343 (E_RNA) where: Base-Base interactions energy: -240.720 where: short stacking energy: -89.458 Base-Backbone interact. energy: -0.970 local terms energy: -95.371316 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 9.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -342.352902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.352902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.090945 (E_RNA) where: Base-Base interactions energy: -257.750 where: short stacking energy: -94.385 Base-Backbone interact. energy: -0.290 local terms energy: -97.121144 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 12.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -473.346270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.346270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.972961 (E_RNA) where: Base-Base interactions energy: -343.763 where: short stacking energy: -129.165 Base-Backbone interact. energy: 0.664 local terms energy: -133.873151 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -454.870777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.870777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.952045 (E_RNA) where: Base-Base interactions energy: -327.295 where: short stacking energy: -124.798 Base-Backbone interact. energy: -0.284 local terms energy: -129.373480 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -28.028 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: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -553.494385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.494385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.764283 (E_RNA) where: Base-Base interactions energy: -402.431 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.016 local terms energy: -151.317945 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -41.096 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -434.607079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.607079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.093451 (E_RNA) where: Base-Base interactions energy: -317.079 where: short stacking energy: -109.049 Base-Backbone interact. energy: -1.883 local terms energy: -122.131576 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 6.486 (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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -489.059765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.059765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.704946 (E_RNA) where: Base-Base interactions energy: -353.216 where: short stacking energy: -138.773 Base-Backbone interact. energy: -1.375 local terms energy: -140.311100 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -366.692443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.692443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.151495 (E_RNA) where: Base-Base interactions energy: -252.160 where: short stacking energy: -104.766 Base-Backbone interact. energy: -0.891 local terms energy: -129.101001 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 15.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -457.310577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.310577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.706454 (E_RNA) where: Base-Base interactions energy: -324.574 where: short stacking energy: -127.032 Base-Backbone interact. energy: -0.294 local terms energy: -135.002430 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -416.848993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.848993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.498231 (E_RNA) where: Base-Base interactions energy: -322.296 where: short stacking energy: -117.865 Base-Backbone interact. energy: 1.634 local terms energy: -99.835890 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -353.007776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.007776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.188325 (E_RNA) where: Base-Base interactions energy: -249.539 where: short stacking energy: -95.237 Base-Backbone interact. energy: 1.825 local terms energy: -118.474332 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 13.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -331.718238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.718238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.640278 (E_RNA) where: Base-Base interactions energy: -232.257 where: short stacking energy: -87.048 Base-Backbone interact. energy: -0.111 local terms energy: -113.272830 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -25.069 Dist. restrs. and SS energy: 13.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -483.036909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.036909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.666629 (E_RNA) where: Base-Base interactions energy: -350.421 where: short stacking energy: -127.242 Base-Backbone interact. energy: -0.208 local terms energy: -137.036927 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -561.719063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.719063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.010791 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.029 local terms energy: -152.629193 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -449.813531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.813531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.269952 (E_RNA) where: Base-Base interactions energy: -334.307 where: short stacking energy: -120.979 Base-Backbone interact. energy: -0.356 local terms energy: -117.606876 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 2.456 (S_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: -482.351335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.351335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.747978 (E_RNA) where: Base-Base interactions energy: -344.538 where: short stacking energy: -129.167 Base-Backbone interact. energy: -0.461 local terms energy: -140.749711 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 3.397 (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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -407.332979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.332979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.706619 (E_RNA) where: Base-Base interactions energy: -289.842 where: short stacking energy: -118.755 Base-Backbone interact. energy: -0.455 local terms energy: -125.409240 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.855529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.855529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.891127 (E_RNA) where: Base-Base interactions energy: -375.709 where: short stacking energy: -142.053 Base-Backbone interact. energy: -0.191 local terms energy: -121.991155 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -345.289047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.289047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.985820 (E_RNA) where: Base-Base interactions energy: -244.355 where: short stacking energy: -89.087 Base-Backbone interact. energy: -0.485 local terms energy: -119.510625 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 16.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -362.331698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.331698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.137973 (E_RNA) where: Base-Base interactions energy: -262.694 where: short stacking energy: -96.297 Base-Backbone interact. energy: -0.311 local terms energy: -108.132715 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -445.385688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.385688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.686681 (E_RNA) where: Base-Base interactions energy: -328.505 where: short stacking energy: -117.688 Base-Backbone interact. energy: -0.391 local terms energy: -118.791205 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -322.675110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.675110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.556785 (E_RNA) where: Base-Base interactions energy: -235.959 where: short stacking energy: -85.427 Base-Backbone interact. energy: 1.655 local terms energy: -97.252599 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -573.408337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.408337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.529466 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.417 local terms energy: -155.914226 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -484.645690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.645690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.966015 (E_RNA) where: Base-Base interactions energy: -357.168 where: short stacking energy: -131.236 Base-Backbone interact. energy: -0.317 local terms energy: -131.481157 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -505.741183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.741183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.320394 (E_RNA) where: Base-Base interactions energy: -363.962 where: short stacking energy: -142.235 Base-Backbone interact. energy: -0.362 local terms energy: -144.996151 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -444.832194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.832194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.148890 (E_RNA) where: Base-Base interactions energy: -332.095 where: short stacking energy: -118.451 Base-Backbone interact. energy: -1.051 local terms energy: -118.002198 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -519.440857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.440857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.711438 (E_RNA) where: Base-Base interactions energy: -378.572 where: short stacking energy: -138.434 Base-Backbone interact. energy: -0.065 local terms energy: -142.074997 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -438.022759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.022759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.170060 (E_RNA) where: Base-Base interactions energy: -324.878 where: short stacking energy: -127.803 Base-Backbone interact. energy: 2.722 local terms energy: -125.013846 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -30.216 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -351.220259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.220259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.768174 (E_RNA) where: Base-Base interactions energy: -258.370 where: short stacking energy: -97.307 Base-Backbone interact. energy: -0.310 local terms energy: -101.087593 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 8.548 (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: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -413.833553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.833553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.200025 (E_RNA) where: Base-Base interactions energy: -305.043 where: short stacking energy: -101.592 Base-Backbone interact. energy: -0.141 local terms energy: -113.240847 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -474.504159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.504159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.017315 (E_RNA) where: Base-Base interactions energy: -354.652 where: short stacking energy: -132.196 Base-Backbone interact. energy: 0.032 local terms energy: -120.396628 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -36.954 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: 10 Temperature: 1.350000 Total energy: -312.230250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.230250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.035652 (E_RNA) where: Base-Base interactions energy: -221.524 where: short stacking energy: -73.426 Base-Backbone interact. energy: -1.034 local terms energy: -101.477375 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 11.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -565.384864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.384864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.594599 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -157.901 Base-Backbone interact. energy: -0.239 local terms energy: -149.892593 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -502.402722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.402722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.564821 (E_RNA) where: Base-Base interactions energy: -366.180 where: short stacking energy: -142.021 Base-Backbone interact. energy: -0.387 local terms energy: -138.997392 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -480.839401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.839401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.448750 (E_RNA) where: Base-Base interactions energy: -353.180 where: short stacking energy: -128.010 Base-Backbone interact. energy: -0.375 local terms energy: -130.894505 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -522.221607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.221607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.961977 (E_RNA) where: Base-Base interactions energy: -370.725 where: short stacking energy: -144.882 Base-Backbone interact. energy: -0.157 local terms energy: -152.079726 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -44.483 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: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -437.407473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.407473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.589015 (E_RNA) where: Base-Base interactions energy: -332.881 where: short stacking energy: -122.361 Base-Backbone interact. energy: -0.708 local terms energy: -109.000319 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -444.192833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.192833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.244098 (E_RNA) where: Base-Base interactions energy: -324.230 where: short stacking energy: -130.021 Base-Backbone interact. energy: -2.089 local terms energy: -126.925330 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 9.051 (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: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -347.101285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.101285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.537753 (E_RNA) where: Base-Base interactions energy: -258.734 where: short stacking energy: -85.528 Base-Backbone interact. energy: 1.176 local terms energy: -98.419466 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -505.366350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.366350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.685154 (E_RNA) where: Base-Base interactions energy: -374.193 where: short stacking energy: -136.443 Base-Backbone interact. energy: -0.341 local terms energy: -131.151391 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -420.991359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.991359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.257844 (E_RNA) where: Base-Base interactions energy: -305.954 where: short stacking energy: -104.366 Base-Backbone interact. energy: -0.771 local terms energy: -118.559370 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -339.202172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.202172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.621617 (E_RNA) where: Base-Base interactions energy: -242.136 where: short stacking energy: -90.173 Base-Backbone interact. energy: 4.530 local terms energy: -109.014771 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 7.419 (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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -572.483585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.483585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.635682 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.007 local terms energy: -154.105284 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -44.811 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: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -502.298712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.298712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.691441 (E_RNA) where: Base-Base interactions energy: -365.483 where: short stacking energy: -141.048 Base-Backbone interact. energy: -0.128 local terms energy: -142.079798 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -543.807687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.807687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.070446 (E_RNA) where: Base-Base interactions energy: -390.582 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.450 local terms energy: -156.263639 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -472.663134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.663134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.911879 (E_RNA) where: Base-Base interactions energy: -352.075 where: short stacking energy: -128.093 Base-Backbone interact. energy: 1.177 local terms energy: -124.014041 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -30.062 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: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -465.377004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.377004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.577377 (E_RNA) where: Base-Base interactions energy: -334.852 where: short stacking energy: -124.471 Base-Backbone interact. energy: 0.077 local terms energy: -134.802038 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -428.193976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.193976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.220433 (E_RNA) where: Base-Base interactions energy: -311.310 where: short stacking energy: -109.625 Base-Backbone interact. energy: -0.240 local terms energy: -122.671005 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -510.677368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.677368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.465441 (E_RNA) where: Base-Base interactions energy: -377.431 where: short stacking energy: -140.080 Base-Backbone interact. energy: -1.036 local terms energy: -132.998494 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -38.572 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: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -345.685957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.685957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.447286 (E_RNA) where: Base-Base interactions energy: -251.385 where: short stacking energy: -110.598 Base-Backbone interact. energy: -0.046 local terms energy: -108.015515 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 13.761 (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: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -421.069391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.069391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.829576 (E_RNA) where: Base-Base interactions energy: -316.375 where: short stacking energy: -120.582 Base-Backbone interact. energy: 0.681 local terms energy: -112.589338 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -316.544315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.544315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.488127 (E_RNA) where: Base-Base interactions energy: -233.315 where: short stacking energy: -90.559 Base-Backbone interact. energy: 0.780 local terms energy: -95.953576 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 11.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -562.681520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.681520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.902491 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.176 local terms energy: -153.321205 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -557.420107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.420107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.337802 (E_RNA) where: Base-Base interactions energy: -404.075 where: short stacking energy: -155.842 Base-Backbone interact. energy: 0.226 local terms energy: -155.489050 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -495.187947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.187947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.385742 (E_RNA) where: Base-Base interactions energy: -358.696 where: short stacking energy: -137.740 Base-Backbone interact. energy: 1.000 local terms energy: -140.175565 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -465.496120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.496120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.677586 (E_RNA) where: Base-Base interactions energy: -339.995 where: short stacking energy: -141.178 Base-Backbone interact. energy: -0.511 local terms energy: -132.170780 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 7.181 (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: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -427.592214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.592214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.881089 (E_RNA) where: Base-Base interactions energy: -311.398 where: short stacking energy: -113.415 Base-Backbone interact. energy: -0.327 local terms energy: -120.357749 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -524.280914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.280914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.543281 (E_RNA) where: Base-Base interactions energy: -380.002 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.273 local terms energy: -145.267519 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -437.727673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.727673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.217327 (E_RNA) where: Base-Base interactions energy: -311.433 where: short stacking energy: -115.149 Base-Backbone interact. energy: -0.145 local terms energy: -128.639678 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 2.490 (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: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -414.756582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.756582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.147087 (E_RNA) where: Base-Base interactions energy: -301.949 where: short stacking energy: -121.418 Base-Backbone interact. energy: -0.331 local terms energy: -123.735525 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 10.391 (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: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -355.701988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.701988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.753876 (E_RNA) where: Base-Base interactions energy: -250.069 where: short stacking energy: -93.459 Base-Backbone interact. energy: 1.260 local terms energy: -115.944958 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -335.490781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.490781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.024137 (E_RNA) where: Base-Base interactions energy: -239.773 where: short stacking energy: -95.638 Base-Backbone interact. energy: 1.106 local terms energy: -104.356775 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 7.533 (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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -574.640642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.640642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.016777 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.297 local terms energy: -161.203724 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -545.383348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.383348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.639135 (E_RNA) where: Base-Base interactions energy: -394.144 where: short stacking energy: -149.876 Base-Backbone interact. energy: 0.848 local terms energy: -153.343405 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -475.340741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.340741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.537264 (E_RNA) where: Base-Base interactions energy: -339.789 where: short stacking energy: -127.609 Base-Backbone interact. energy: -1.492 local terms energy: -137.256033 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 3.197 (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: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -486.636318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.636318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.545125 (E_RNA) where: Base-Base interactions energy: -356.638 where: short stacking energy: -139.661 Base-Backbone interact. energy: -0.357 local terms energy: -134.550157 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -523.704604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.704604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.211070 (E_RNA) where: Base-Base interactions energy: -390.266 where: short stacking energy: -152.600 Base-Backbone interact. energy: -0.576 local terms energy: -133.369376 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -421.628504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.628504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.716550 (E_RNA) where: Base-Base interactions energy: -309.986 where: short stacking energy: -121.202 Base-Backbone interact. energy: -0.768 local terms energy: -117.963106 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -435.314444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.314444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.843293 (E_RNA) where: Base-Base interactions energy: -317.245 where: short stacking energy: -119.799 Base-Backbone interact. energy: -0.128 local terms energy: -129.471062 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 11.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -423.336900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.336900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.559504 (E_RNA) where: Base-Base interactions energy: -304.103 where: short stacking energy: -105.895 Base-Backbone interact. energy: 0.041 local terms energy: -125.497874 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -336.681591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.681591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.873677 (E_RNA) where: Base-Base interactions energy: -238.488 where: short stacking energy: -88.067 Base-Backbone interact. energy: -0.378 local terms energy: -105.007829 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -343.492641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.492641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.896081 (E_RNA) where: Base-Base interactions energy: -253.841 where: short stacking energy: -92.164 Base-Backbone interact. energy: 0.296 local terms energy: -96.351098 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -571.352046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.352046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.601461 (E_RNA) where: Base-Base interactions energy: -407.504 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.591 local terms energy: -163.506211 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.805 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: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -551.870153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.870153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.267249 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.345 local terms energy: -151.963040 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -472.268444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.268444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.696336 (E_RNA) where: Base-Base interactions energy: -340.171 where: short stacking energy: -130.813 Base-Backbone interact. energy: -0.133 local terms energy: -137.391986 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -543.429377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.429377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.113399 (E_RNA) where: Base-Base interactions energy: -394.112 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.002 local terms energy: -149.998728 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -484.258894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.258894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.153032 (E_RNA) where: Base-Base interactions energy: -354.458 where: short stacking energy: -133.344 Base-Backbone interact. energy: -0.673 local terms energy: -132.022284 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -417.548968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.548968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.030264 (E_RNA) where: Base-Base interactions energy: -310.277 where: short stacking energy: -104.865 Base-Backbone interact. energy: -0.141 local terms energy: -115.612275 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 8.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -415.029946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.029946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.280813 (E_RNA) where: Base-Base interactions energy: -303.140 where: short stacking energy: -115.929 Base-Backbone interact. energy: -0.057 local terms energy: -115.084189 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -425.065524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.065524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.904561 (E_RNA) where: Base-Base interactions energy: -324.212 where: short stacking energy: -121.446 Base-Backbone interact. energy: -0.490 local terms energy: -107.465162 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -414.929486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.929486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.168044 (E_RNA) where: Base-Base interactions energy: -312.637 where: short stacking energy: -113.352 Base-Backbone interact. energy: -0.026 local terms energy: -104.504687 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 2.239 (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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -313.927653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.927653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.970277 (E_RNA) where: Base-Base interactions energy: -224.245 where: short stacking energy: -85.435 Base-Backbone interact. energy: -1.686 local terms energy: -102.038798 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 14.043 (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: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -558.602698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.602698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.387671 (E_RNA) where: Base-Base interactions energy: -400.181 where: short stacking energy: -158.555 Base-Backbone interact. energy: 1.004 local terms energy: -162.210734 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -563.960364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.960364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122356 (E_RNA) where: Base-Base interactions energy: -415.303 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.041 local terms energy: -148.778291 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -45.226 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: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -566.910047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.910047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.224329 (E_RNA) where: Base-Base interactions energy: -403.209 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.006 local terms energy: -164.009632 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -476.945747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.945747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.003609 (E_RNA) where: Base-Base interactions energy: -346.972 where: short stacking energy: -130.974 Base-Backbone interact. energy: -0.105 local terms energy: -131.927130 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -494.781271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.781271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.759709 (E_RNA) where: Base-Base interactions energy: -356.548 where: short stacking energy: -134.692 Base-Backbone interact. energy: -0.239 local terms energy: -140.972495 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -428.461606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.461606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.953637 (E_RNA) where: Base-Base interactions energy: -321.877 where: short stacking energy: -124.439 Base-Backbone interact. energy: -0.591 local terms energy: -109.485508 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -428.034723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.034723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.514829 (E_RNA) where: Base-Base interactions energy: -314.017 where: short stacking energy: -119.016 Base-Backbone interact. energy: -0.515 local terms energy: -122.280729 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -421.260667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.260667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.602023 (E_RNA) where: Base-Base interactions energy: -319.340 where: short stacking energy: -111.875 Base-Backbone interact. energy: 1.121 local terms energy: -111.382719 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -419.593885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.593885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.700621 (E_RNA) where: Base-Base interactions energy: -307.660 where: short stacking energy: -115.264 Base-Backbone interact. energy: 0.780 local terms energy: -119.820080 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -350.719064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.719064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.091145 (E_RNA) where: Base-Base interactions energy: -246.292 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.290 local terms energy: -115.509394 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -560.718727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.718727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.106238 (E_RNA) where: Base-Base interactions energy: -407.786 where: short stacking energy: -153.440 Base-Backbone interact. energy: 0.142 local terms energy: -156.462968 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -558.900255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.900255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.139968 (E_RNA) where: Base-Base interactions energy: -402.813 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.001 local terms energy: -156.325232 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -44.974 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: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -555.594892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.594892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.859012 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.084 local terms energy: -146.071151 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -494.238333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.238333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.996517 (E_RNA) where: Base-Base interactions energy: -363.766 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.201 local terms energy: -132.030265 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -470.247949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.247949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.944603 (E_RNA) where: Base-Base interactions energy: -340.156 where: short stacking energy: -126.358 Base-Backbone interact. energy: -0.180 local terms energy: -132.608986 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -34.956 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: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -436.480952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.480952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.043761 (E_RNA) where: Base-Base interactions energy: -327.383 where: short stacking energy: -130.075 Base-Backbone interact. energy: -0.638 local terms energy: -115.022827 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -417.418547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.418547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.421114 (E_RNA) where: Base-Base interactions energy: -306.055 where: short stacking energy: -115.031 Base-Backbone interact. energy: -0.796 local terms energy: -123.570238 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 13.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -453.232176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.232176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.630388 (E_RNA) where: Base-Base interactions energy: -336.778 where: short stacking energy: -131.027 Base-Backbone interact. energy: -0.357 local terms energy: -120.495433 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -411.348694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.348694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.486618 (E_RNA) where: Base-Base interactions energy: -304.880 where: short stacking energy: -114.448 Base-Backbone interact. energy: -0.286 local terms energy: -116.320368 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 10.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -352.046725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.046725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.842917 (E_RNA) where: Base-Base interactions energy: -253.701 where: short stacking energy: -96.148 Base-Backbone interact. energy: 4.160 local terms energy: -113.301732 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 10.796 (S_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: 18 Temperature: 0.900000 Total energy: -566.129625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.129625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.306238 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.050 local terms energy: -157.856547 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -549.800899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.800899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.010737 (E_RNA) where: Base-Base interactions energy: -392.715 where: short stacking energy: -148.690 Base-Backbone interact. energy: -0.009 local terms energy: -161.310096 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -548.526870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.526870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.755288 (E_RNA) where: Base-Base interactions energy: -403.744 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.002 local terms energy: -145.009006 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -511.332260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.332260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.905193 (E_RNA) where: Base-Base interactions energy: -371.784 where: short stacking energy: -139.743 Base-Backbone interact. energy: -0.228 local terms energy: -139.892317 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -505.296324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.296324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.722328 (E_RNA) where: Base-Base interactions energy: -371.019 where: short stacking energy: -147.393 Base-Backbone interact. energy: -0.014 local terms energy: -134.689787 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -39.703 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: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -440.945042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.945042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.044756 (E_RNA) where: Base-Base interactions energy: -318.288 where: short stacking energy: -123.280 Base-Backbone interact. energy: 0.090 local terms energy: -129.041305 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -486.304488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.304488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.811041 (E_RNA) where: Base-Base interactions energy: -362.790 where: short stacking energy: -141.513 Base-Backbone interact. energy: 2.650 local terms energy: -126.671092 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -35.038 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: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -440.013782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.013782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.256835 (E_RNA) where: Base-Base interactions energy: -319.518 where: short stacking energy: -122.980 Base-Backbone interact. energy: -0.458 local terms energy: -128.280776 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -387.916863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.916863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.135141 (E_RNA) where: Base-Base interactions energy: -284.902 where: short stacking energy: -109.615 Base-Backbone interact. energy: -3.581 local terms energy: -108.651435 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -333.381894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.381894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.747699 (E_RNA) where: Base-Base interactions energy: -241.009 where: short stacking energy: -92.119 Base-Backbone interact. energy: 0.259 local terms energy: -101.996918 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 9.366 (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: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -574.125191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.125191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.475959 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.001 local terms energy: -157.152942 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -46.431 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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -553.411509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.411509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.131332 (E_RNA) where: Base-Base interactions energy: -406.788 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.471 local terms energy: -148.872109 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -45.264 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: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -563.326010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.326010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.411089 (E_RNA) where: Base-Base interactions energy: -409.734 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.001 local terms energy: -153.675735 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -44.343 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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -529.639000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.639000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.847970 (E_RNA) where: Base-Base interactions energy: -393.092 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.288 local terms energy: -136.467834 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -501.481200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.481200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.906552 (E_RNA) where: Base-Base interactions energy: -352.194 where: short stacking energy: -133.926 Base-Backbone interact. energy: -0.520 local terms energy: -152.192125 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -449.382802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.382802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.963065 (E_RNA) where: Base-Base interactions energy: -317.533 where: short stacking energy: -122.938 Base-Backbone interact. energy: 0.971 local terms energy: -142.401261 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 9.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -483.978582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.978582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.163530 (E_RNA) where: Base-Base interactions energy: -359.413 where: short stacking energy: -140.668 Base-Backbone interact. energy: 0.340 local terms energy: -126.090261 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -35.652 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: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -439.068995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.068995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.205070 (E_RNA) where: Base-Base interactions energy: -316.595 where: short stacking energy: -120.009 Base-Backbone interact. energy: -0.592 local terms energy: -127.017464 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -405.033932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.033932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.563017 (E_RNA) where: Base-Base interactions energy: -304.820 where: short stacking energy: -115.116 Base-Backbone interact. energy: -0.313 local terms energy: -106.429778 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -356.923807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.923807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.667982 (E_RNA) where: Base-Base interactions energy: -245.542 where: short stacking energy: -87.688 Base-Backbone interact. energy: -0.282 local terms energy: -119.844049 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -556.138554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.138554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.505328 (E_RNA) where: Base-Base interactions energy: -405.872 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.180 local terms energy: -153.453309 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 3.367 (S_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: 20 Temperature: 0.950000 Total energy: -572.931640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.931640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.264375 (E_RNA) where: Base-Base interactions energy: -407.640 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.004 local terms energy: -165.621266 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -550.174640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.174640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.303309 (E_RNA) where: Base-Base interactions energy: -398.098 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.010 local terms energy: -152.195269 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -44.089 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: 20 Temperature: 1.050000 Total energy: -540.481477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.481477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.715707 (E_RNA) where: Base-Base interactions energy: -393.734 where: short stacking energy: -150.236 Base-Backbone interact. energy: -0.012 local terms energy: -146.969626 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -491.332052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.332052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.141899 (E_RNA) where: Base-Base interactions energy: -347.328 where: short stacking energy: -135.806 Base-Backbone interact. energy: -0.187 local terms energy: -147.627494 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 3.810 (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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -449.476483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.476483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.494421 (E_RNA) where: Base-Base interactions energy: -329.930 where: short stacking energy: -125.653 Base-Backbone interact. energy: -0.207 local terms energy: -125.356475 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -451.309983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.309983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.129597 (E_RNA) where: Base-Base interactions energy: -341.353 where: short stacking energy: -132.486 Base-Backbone interact. energy: 3.180 local terms energy: -120.957033 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -464.845345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.845345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.532404 (E_RNA) where: Base-Base interactions energy: -342.368 where: short stacking energy: -128.216 Base-Backbone interact. energy: -0.537 local terms energy: -124.628159 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -378.983527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.983527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.612145 (E_RNA) where: Base-Base interactions energy: -275.390 where: short stacking energy: -99.878 Base-Backbone interact. energy: 6.992 local terms energy: -121.214014 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 10.629 (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: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -414.310917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.310917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.746849 (E_RNA) where: Base-Base interactions energy: -318.228 where: short stacking energy: -116.127 Base-Backbone interact. energy: -0.968 local terms energy: -100.550730 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -560.408067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.408067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.694924 (E_RNA) where: Base-Base interactions energy: -402.035 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.288 local terms energy: -160.372060 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -582.061989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.061989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.121955 (E_RNA) where: Base-Base interactions energy: -413.730 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.002 local terms energy: -168.390404 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -534.860614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.860614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.153610 (E_RNA) where: Base-Base interactions energy: -385.903 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.620 local terms energy: -148.630905 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -38.740 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: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -546.467036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.467036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.744461 (E_RNA) where: Base-Base interactions energy: -405.150 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.011 local terms energy: -141.582779 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -523.238746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.238746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.033009 (E_RNA) where: Base-Base interactions energy: -372.671 where: short stacking energy: -141.527 Base-Backbone interact. energy: 0.072 local terms energy: -151.433980 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -456.894241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.894241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.110437 (E_RNA) where: Base-Base interactions energy: -322.991 where: short stacking energy: -134.607 Base-Backbone interact. energy: -0.421 local terms energy: -139.122792 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -425.701550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.701550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.814451 (E_RNA) where: Base-Base interactions energy: -304.091 where: short stacking energy: -114.099 Base-Backbone interact. energy: 0.087 local terms energy: -126.810992 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -484.399074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.399074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.664220 (E_RNA) where: Base-Base interactions energy: -353.117 where: short stacking energy: -133.820 Base-Backbone interact. energy: 2.546 local terms energy: -135.092377 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -372.939552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.939552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.948505 (E_RNA) where: Base-Base interactions energy: -265.372 where: short stacking energy: -99.607 Base-Backbone interact. energy: 0.311 local terms energy: -113.886599 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -420.408768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.408768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.142423 (E_RNA) where: Base-Base interactions energy: -305.981 where: short stacking energy: -116.856 Base-Backbone interact. energy: -0.394 local terms energy: -121.767821 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 7.734 (S_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: 22 Temperature: 0.900000 Total energy: -589.908439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.908439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.198888 (E_RNA) where: Base-Base interactions energy: -422.011 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.002 local terms energy: -168.186103 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -553.100676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.100676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.529059 (E_RNA) where: Base-Base interactions energy: -401.310 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.063 local terms energy: -153.155431 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -552.918562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.918562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.187769 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.701 local terms energy: -144.222572 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -537.959445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.959445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.174761 (E_RNA) where: Base-Base interactions energy: -397.259 where: short stacking energy: -154.709 Base-Backbone interact. energy: -1.490 local terms energy: -139.426455 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -42.768 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: 22 Temperature: 1.100000 Total energy: -542.516612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.516612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.851770 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -163.910 Base-Backbone interact. energy: 0.628 local terms energy: -138.342639 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -452.530887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.530887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.065656 (E_RNA) where: Base-Base interactions energy: -330.777 where: short stacking energy: -127.180 Base-Backbone interact. energy: -1.500 local terms energy: -125.788658 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -480.241729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.241729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.770296 (E_RNA) where: Base-Base interactions energy: -340.590 where: short stacking energy: -119.753 Base-Backbone interact. energy: 0.394 local terms energy: -140.573961 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -425.926956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.926956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.806836 (E_RNA) where: Base-Base interactions energy: -306.186 where: short stacking energy: -118.663 Base-Backbone interact. energy: -0.080 local terms energy: -129.540511 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 9.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -419.728762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.728762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.900849 (E_RNA) where: Base-Base interactions energy: -308.365 where: short stacking energy: -113.153 Base-Backbone interact. energy: -0.971 local terms energy: -117.565040 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -366.850706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.850706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.812855 (E_RNA) where: Base-Base interactions energy: -253.478 where: short stacking energy: -92.248 Base-Backbone interact. energy: -1.005 local terms energy: -119.330806 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -580.325668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.325668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684586 (E_RNA) where: Base-Base interactions energy: -419.082 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.425 local terms energy: -161.758236 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -572.524815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.524815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.678175 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -167.113 Base-Backbone interact. energy: 1.454 local terms energy: -151.740021 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -47.875 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: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -546.296959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.296959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.375729 (E_RNA) where: Base-Base interactions energy: -390.600 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.205 local terms energy: -156.570708 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -46.546 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: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -548.044773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.044773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.554231 (E_RNA) where: Base-Base interactions energy: -405.084 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.001 local terms energy: -143.469697 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -46.176 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: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -523.006546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.006546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.694431 (E_RNA) where: Base-Base interactions energy: -391.193 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.575 local terms energy: -131.926129 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -40.273 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: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -501.755352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.755352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.223520 (E_RNA) where: Base-Base interactions energy: -360.975 where: short stacking energy: -133.186 Base-Backbone interact. energy: 2.124 local terms energy: -144.372333 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -448.714164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.714164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.386942 (E_RNA) where: Base-Base interactions energy: -329.873 where: short stacking energy: -121.753 Base-Backbone interact. energy: -0.066 local terms energy: -124.448321 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -415.144659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.144659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.458141 (E_RNA) where: Base-Base interactions energy: -303.002 where: short stacking energy: -114.754 Base-Backbone interact. energy: 0.193 local terms energy: -116.649388 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -411.179633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.179633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.527566 (E_RNA) where: Base-Base interactions energy: -298.968 where: short stacking energy: -113.776 Base-Backbone interact. energy: 1.128 local terms energy: -126.687504 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 13.348 (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: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -355.988603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.988603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.326982 (E_RNA) where: Base-Base interactions energy: -262.609 where: short stacking energy: -97.125 Base-Backbone interact. energy: 4.592 local terms energy: -107.309811 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 9.338 (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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -586.057341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.057341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.279522 (E_RNA) where: Base-Base interactions energy: -423.039 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.001 local terms energy: -163.239602 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -570.295324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.295324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.716950 (E_RNA) where: Base-Base interactions energy: -412.159 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.000 local terms energy: -158.557952 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -47.742 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: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -561.733532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.733532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.193848 (E_RNA) where: Base-Base interactions energy: -411.478 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.027 local terms energy: -150.688786 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -552.323248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.323248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.542055 (E_RNA) where: Base-Base interactions energy: -401.166 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.292 local terms energy: -151.084165 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -510.719518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.719518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.478307 (E_RNA) where: Base-Base interactions energy: -366.199 where: short stacking energy: -140.303 Base-Backbone interact. energy: -0.739 local terms energy: -144.540044 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -38.317 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: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -517.564882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.564882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.941104 (E_RNA) where: Base-Base interactions energy: -386.643 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.458 local terms energy: -130.839618 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -430.039344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.039344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.954364 (E_RNA) where: Base-Base interactions energy: -317.629 where: short stacking energy: -120.483 Base-Backbone interact. energy: 1.955 local terms energy: -118.280060 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -445.329619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.329619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.063612 (E_RNA) where: Base-Base interactions energy: -317.655 where: short stacking energy: -111.249 Base-Backbone interact. energy: -1.423 local terms energy: -129.985471 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -420.111308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.111308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.440343 (E_RNA) where: Base-Base interactions energy: -304.033 where: short stacking energy: -112.013 Base-Backbone interact. energy: -0.956 local terms energy: -122.450905 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -358.093469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.093469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.342956 (E_RNA) where: Base-Base interactions energy: -255.191 where: short stacking energy: -84.077 Base-Backbone interact. energy: -0.484 local terms energy: -103.668622 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -589.768218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.768218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.858481 (E_RNA) where: Base-Base interactions energy: -419.144 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.530 local terms energy: -170.184264 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -571.659863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.659863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.853046 (E_RNA) where: Base-Base interactions energy: -413.922 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.014 local terms energy: -157.916927 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -46.977 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: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -550.635331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.635331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.127092 (E_RNA) where: Base-Base interactions energy: -405.723 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.013 local terms energy: -145.391284 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -549.949311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.949311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.067604 (E_RNA) where: Base-Base interactions energy: -400.313 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.124 local terms energy: -149.630372 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -520.856829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.856829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.233883 (E_RNA) where: Base-Base interactions energy: -384.776 where: short stacking energy: -153.695 Base-Backbone interact. energy: -1.007 local terms energy: -135.450990 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -34.783 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: 25 Temperature: 1.150000 Total energy: -537.419629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.419629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.612384 (E_RNA) where: Base-Base interactions energy: -382.417 where: short stacking energy: -144.904 Base-Backbone interact. energy: -0.073 local terms energy: -155.123163 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -434.989603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.989603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.077860 (E_RNA) where: Base-Base interactions energy: -320.773 where: short stacking energy: -120.846 Base-Backbone interact. energy: -0.127 local terms energy: -119.177508 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -431.909924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.909924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.474379 (E_RNA) where: Base-Base interactions energy: -312.167 where: short stacking energy: -117.563 Base-Backbone interact. energy: -1.231 local terms energy: -127.076153 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 8.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -437.894042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.894042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.289807 (E_RNA) where: Base-Base interactions energy: -318.803 where: short stacking energy: -118.027 Base-Backbone interact. energy: -2.437 local terms energy: -122.050240 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -368.028127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.028127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.926963 (E_RNA) where: Base-Base interactions energy: -264.007 where: short stacking energy: -95.688 Base-Backbone interact. energy: 0.178 local terms energy: -110.151250 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -573.540385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.540385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.661609 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.019 local terms energy: -157.644030 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -582.577275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.577275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780298 (E_RNA) where: Base-Base interactions energy: -419.729 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.007 local terms energy: -163.044360 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -49.269 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -573.485435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.485435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.674463 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.009 local terms energy: -159.526239 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -559.992105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.992105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.087793 (E_RNA) where: Base-Base interactions energy: -406.677 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.005 local terms energy: -153.405102 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -514.659692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.659692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.484395 (E_RNA) where: Base-Base interactions energy: -362.608 where: short stacking energy: -140.232 Base-Backbone interact. energy: -1.445 local terms energy: -151.431214 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -40.317 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: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -541.429712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.429712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.095953 (E_RNA) where: Base-Base interactions energy: -382.793 where: short stacking energy: -145.478 Base-Backbone interact. energy: -0.597 local terms energy: -158.727163 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.666 (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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -424.969235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.969235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.135257 (E_RNA) where: Base-Base interactions energy: -321.181 where: short stacking energy: -117.271 Base-Backbone interact. energy: 0.139 local terms energy: -114.093087 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 10.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -410.704718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.704718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.773118 (E_RNA) where: Base-Base interactions energy: -313.755 where: short stacking energy: -116.783 Base-Backbone interact. energy: -1.075 local terms energy: -100.942372 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -377.448422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.448422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.771147 (E_RNA) where: Base-Base interactions energy: -265.715 where: short stacking energy: -90.121 Base-Backbone interact. energy: -0.349 local terms energy: -115.782257 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -423.949512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.949512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.058554 (E_RNA) where: Base-Base interactions energy: -320.715 where: short stacking energy: -120.606 Base-Backbone interact. energy: -0.534 local terms energy: -111.809277 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -581.910154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.910154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.040502 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.268 local terms energy: -151.957433 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -580.527792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.527792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.069904 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.044 local terms energy: -166.891709 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -49.415 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: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -561.382867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.382867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.539929 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.005 local terms energy: -150.242826 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -46.739 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: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -560.444362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.444362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.947294 (E_RNA) where: Base-Base interactions energy: -409.595 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.240 local terms energy: -151.584844 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -507.122493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.122493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.605949 (E_RNA) where: Base-Base interactions energy: -371.165 where: short stacking energy: -141.006 Base-Backbone interact. energy: -0.631 local terms energy: -135.809383 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -542.632863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.632863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.952964 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -152.370 Base-Backbone interact. energy: -0.024 local terms energy: -143.108162 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -447.587309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.587309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.957886 (E_RNA) where: Base-Base interactions energy: -324.243 where: short stacking energy: -130.608 Base-Backbone interact. energy: 2.160 local terms energy: -132.874648 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -420.217410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.217410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.582324 (E_RNA) where: Base-Base interactions energy: -314.519 where: short stacking energy: -121.533 Base-Backbone interact. energy: -0.657 local terms energy: -115.405718 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 10.365 (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: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -355.495510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.495510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.010775 (E_RNA) where: Base-Base interactions energy: -269.607 where: short stacking energy: -96.676 Base-Backbone interact. energy: 2.039 local terms energy: -95.442786 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 7.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -422.211482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.211482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.196962 (E_RNA) where: Base-Base interactions energy: -310.706 where: short stacking energy: -112.761 Base-Backbone interact. energy: -1.478 local terms energy: -115.012410 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -579.946514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.946514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.063351 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.003 local terms energy: -159.924478 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -51.975 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: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -571.492350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.492350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.977835 (E_RNA) where: Base-Base interactions energy: -414.837 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.462 local terms energy: -156.678797 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -562.775340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.775340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.921030 (E_RNA) where: Base-Base interactions energy: -415.620 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.172 local terms energy: -147.161076 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -559.878675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.878675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.270738 (E_RNA) where: Base-Base interactions energy: -403.994 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.576 local terms energy: -155.701292 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -49.415 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: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -555.625947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.625947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.684686 (E_RNA) where: Base-Base interactions energy: -406.304 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.301 local terms energy: -149.078758 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -46.257 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -508.357492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.357492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.856518 (E_RNA) where: Base-Base interactions energy: -364.771 where: short stacking energy: -142.097 Base-Backbone interact. energy: 2.053 local terms energy: -146.138156 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -39.036 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: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -424.033254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.033254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.937382 (E_RNA) where: Base-Base interactions energy: -304.095 where: short stacking energy: -112.998 Base-Backbone interact. energy: 2.227 local terms energy: -128.085221 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -444.481609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.481609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.702329 (E_RNA) where: Base-Base interactions energy: -324.131 where: short stacking energy: -112.445 Base-Backbone interact. energy: -1.414 local terms energy: -126.157710 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -423.029112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.029112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.184320 (E_RNA) where: Base-Base interactions energy: -312.604 where: short stacking energy: -124.249 Base-Backbone interact. energy: -1.420 local terms energy: -119.160574 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 10.155 (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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -364.340740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.340740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.330721 (E_RNA) where: Base-Base interactions energy: -261.287 where: short stacking energy: -90.435 Base-Backbone interact. energy: 6.335 local terms energy: -112.378998 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 2.990 (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: 29 Temperature: 0.900000 Total energy: -574.342797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.342797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.431853 (E_RNA) where: Base-Base interactions energy: -408.508 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.002 local terms energy: -165.922146 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -571.127996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.127996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.249856 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.185 local terms energy: -161.203726 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -562.213038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.213038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.694916 (E_RNA) where: Base-Base interactions energy: -399.395 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.029 local terms energy: -163.271672 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -563.931647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.931647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.206904 (E_RNA) where: Base-Base interactions energy: -411.608 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.067 local terms energy: -152.531664 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -557.176180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.176180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.603733 (E_RNA) where: Base-Base interactions energy: -400.453 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.574 local terms energy: -156.577016 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -498.008001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.008001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.950445 (E_RNA) where: Base-Base interactions energy: -365.034 where: short stacking energy: -137.669 Base-Backbone interact. energy: 0.197 local terms energy: -134.113462 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -427.384740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.384740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.253887 (E_RNA) where: Base-Base interactions energy: -312.722 where: short stacking energy: -118.518 Base-Backbone interact. energy: 0.407 local terms energy: -118.938709 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -423.147493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.147493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.260290 (E_RNA) where: Base-Base interactions energy: -308.793 where: short stacking energy: -119.421 Base-Backbone interact. energy: -1.478 local terms energy: -122.989000 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 10.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -427.757359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.757359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.134065 (E_RNA) where: Base-Base interactions energy: -312.150 where: short stacking energy: -115.234 Base-Backbone interact. energy: -0.038 local terms energy: -122.945805 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -407.109093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.109093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.662095 (E_RNA) where: Base-Base interactions energy: -303.610 where: short stacking energy: -97.845 Base-Backbone interact. energy: 5.197 local terms energy: -110.249594 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -589.456129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.456129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.239390 (E_RNA) where: Base-Base interactions energy: -419.737 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.042 local terms energy: -170.460236 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -579.396640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.396640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.598262 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.049 local terms energy: -160.735182 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -48.017 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: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -567.279107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.279107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.448469 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.028 local terms energy: -156.978144 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -49.545 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: 30 Temperature: 1.050000 Total energy: -560.454663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.454663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.229970 (E_RNA) where: Base-Base interactions energy: -399.741 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.855 local terms energy: -160.634060 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -543.561570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.561570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.979545 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.001 local terms energy: -142.898632 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -42.102 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: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -500.932538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.932538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.548287 (E_RNA) where: Base-Base interactions energy: -372.950 where: short stacking energy: -142.078 Base-Backbone interact. energy: -0.726 local terms energy: -127.871827 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -426.268801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.268801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.271140 (E_RNA) where: Base-Base interactions energy: -313.814 where: short stacking energy: -117.591 Base-Backbone interact. energy: -0.349 local terms energy: -119.107855 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -425.203757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.203757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.995796 (E_RNA) where: Base-Base interactions energy: -306.401 where: short stacking energy: -119.010 Base-Backbone interact. energy: -2.119 local terms energy: -123.475686 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -400.289049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.289049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.413308 (E_RNA) where: Base-Base interactions energy: -299.074 where: short stacking energy: -105.832 Base-Backbone interact. energy: 0.144 local terms energy: -110.483535 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 9.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -435.115898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.115898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.284785 (E_RNA) where: Base-Base interactions energy: -326.879 where: short stacking energy: -129.705 Base-Backbone interact. energy: -1.188 local terms energy: -113.218145 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -583.242396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.242396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.371683 (E_RNA) where: Base-Base interactions energy: -410.362 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.000 local terms energy: -173.009551 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -576.119166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.119166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.267357 (E_RNA) where: Base-Base interactions energy: -417.058 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.001 local terms energy: -161.393968 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -569.528246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.528246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.643047 (E_RNA) where: Base-Base interactions energy: -402.524 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.005 local terms energy: -167.114122 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -558.725256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.725256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.218868 (E_RNA) where: Base-Base interactions energy: -400.109 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.018 local terms energy: -159.092163 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -45.487 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: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -533.333582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.333582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.932714 (E_RNA) where: Base-Base interactions energy: -389.780 where: short stacking energy: -143.891 Base-Backbone interact. energy: -0.012 local terms energy: -144.140871 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -42.592 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: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -507.164417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.164417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.309142 (E_RNA) where: Base-Base interactions energy: -376.283 where: short stacking energy: -150.782 Base-Backbone interact. energy: 0.255 local terms energy: -132.281724 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 1.145 (S_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: 31 Temperature: 1.200000 Total energy: -408.130154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.130154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.271471 (E_RNA) where: Base-Base interactions energy: -294.129 where: short stacking energy: -111.951 Base-Backbone interact. energy: -0.123 local terms energy: -118.019578 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 4.141 (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: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -429.547369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.547369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.160938 (E_RNA) where: Base-Base interactions energy: -317.880 where: short stacking energy: -114.400 Base-Backbone interact. energy: 0.019 local terms energy: -116.300313 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -392.656420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.656420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.369502 (E_RNA) where: Base-Base interactions energy: -287.412 where: short stacking energy: -99.172 Base-Backbone interact. energy: 0.343 local terms energy: -110.537170 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -423.540728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.540728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.726879 (E_RNA) where: Base-Base interactions energy: -311.585 where: short stacking energy: -109.607 Base-Backbone interact. energy: -1.411 local terms energy: -115.731312 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -581.537766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.537766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.614398 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.009 local terms energy: -160.124936 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -52.162 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: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -568.636736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.636736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.944450 (E_RNA) where: Base-Base interactions energy: -413.461 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.280 local terms energy: -155.203396 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -574.489704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.489704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.906700 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.001 local terms energy: -163.034777 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.961 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: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -565.249703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.249703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.439457 (E_RNA) where: Base-Base interactions energy: -414.656 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.436 local terms energy: -150.346984 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.181 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: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -551.458329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.458329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.808376 (E_RNA) where: Base-Base interactions energy: -395.831 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.016 local terms energy: -156.405643 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -487.353112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.353112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.161750 (E_RNA) where: Base-Base interactions energy: -355.767 where: short stacking energy: -138.335 Base-Backbone interact. energy: 0.100 local terms energy: -132.494972 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -424.355519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.355519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.694313 (E_RNA) where: Base-Base interactions energy: -311.764 where: short stacking energy: -113.426 Base-Backbone interact. energy: -0.113 local terms energy: -116.817235 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -399.105361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.105361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.951775 (E_RNA) where: Base-Base interactions energy: -293.065 where: short stacking energy: -115.692 Base-Backbone interact. energy: -0.615 local terms energy: -111.271320 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -436.792270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.792270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.872441 (E_RNA) where: Base-Base interactions energy: -326.370 where: short stacking energy: -130.503 Base-Backbone interact. energy: -0.051 local terms energy: -117.451388 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -370.278877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.278877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.405693 (E_RNA) where: Base-Base interactions energy: -268.396 where: short stacking energy: -93.396 Base-Backbone interact. energy: 0.570 local terms energy: -108.579591 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -581.023724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.023724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.111062 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.575 local terms energy: -164.630892 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -568.992444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.992444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.147108 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -166.297 Base-Backbone interact. energy: 0.302 local terms energy: -152.268004 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -569.293689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.293689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.914678 (E_RNA) where: Base-Base interactions energy: -413.702 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.001 local terms energy: -158.079556 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -557.820270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.296845 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.126 local terms energy: -154.492396 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -556.459044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.459044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.562471 (E_RNA) where: Base-Base interactions energy: -402.619 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.544 local terms energy: -153.488038 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -495.894740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.894740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.451207 (E_RNA) where: Base-Base interactions energy: -368.139 where: short stacking energy: -139.573 Base-Backbone interact. energy: 1.832 local terms energy: -130.143951 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -37.202 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: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -417.950393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.950393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.377357 (E_RNA) where: Base-Base interactions energy: -297.255 where: short stacking energy: -111.867 Base-Backbone interact. energy: -0.554 local terms energy: -126.568267 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -442.252426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.252426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.382793 (E_RNA) where: Base-Base interactions energy: -321.116 where: short stacking energy: -113.564 Base-Backbone interact. energy: -1.325 local terms energy: -124.942332 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -406.421148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.421148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.557150 (E_RNA) where: Base-Base interactions energy: -296.863 where: short stacking energy: -110.280 Base-Backbone interact. energy: -0.476 local terms energy: -116.217838 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -355.956926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.956926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.528507 (E_RNA) where: Base-Base interactions energy: -256.494 where: short stacking energy: -96.944 Base-Backbone interact. energy: 0.299 local terms energy: -112.333508 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -15.807 Dist. restrs. and SS energy: 12.572 (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: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -577.443731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.443731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.667236 (E_RNA) where: Base-Base interactions energy: -417.876 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.001 local terms energy: -159.789835 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -573.872622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.872622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073505 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.001 local terms energy: -157.599090 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.143 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: 34 Temperature: 1.000000 Total energy: -569.204474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.204474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.426455 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.012 local terms energy: -165.882906 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -552.822691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.822691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.018307 (E_RNA) where: Base-Base interactions energy: -400.587 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.003 local terms energy: -152.428230 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -44.709 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: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -553.939681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.939681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.498956 (E_RNA) where: Base-Base interactions energy: -401.071 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.022 local terms energy: -153.406258 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -43.557 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: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -513.230308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.230308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.718722 (E_RNA) where: Base-Base interactions energy: -375.718 where: short stacking energy: -143.886 Base-Backbone interact. energy: 1.286 local terms energy: -139.286463 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -453.274139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.274139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.788900 (E_RNA) where: Base-Base interactions energy: -322.970 where: short stacking energy: -122.414 Base-Backbone interact. energy: -1.510 local terms energy: -133.308867 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -414.412555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.412555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.231133 (E_RNA) where: Base-Base interactions energy: -311.152 where: short stacking energy: -109.134 Base-Backbone interact. energy: 0.078 local terms energy: -107.156456 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -403.608472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.608472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.712439 (E_RNA) where: Base-Base interactions energy: -305.760 where: short stacking energy: -120.760 Base-Backbone interact. energy: -1.246 local terms energy: -107.706035 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 11.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -373.611345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.611345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.358680 (E_RNA) where: Base-Base interactions energy: -267.147 where: short stacking energy: -95.808 Base-Backbone interact. energy: 1.130 local terms energy: -114.342270 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -573.007167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.007167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.180501 (E_RNA) where: Base-Base interactions energy: -414.532 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.001 local terms energy: -158.748188 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -570.741809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.741809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.800967 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.000 local terms energy: -151.467417 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -566.816121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.816121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.064397 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.004 local terms energy: -155.763250 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.360 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: 35 Temperature: 1.050000 Total energy: -562.383363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.383363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489393 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -155.446 Base-Backbone interact. energy: -0.313 local terms energy: -159.962749 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -556.086119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.086119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.756265 (E_RNA) where: Base-Base interactions energy: -408.717 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.000 local terms energy: -148.038803 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -490.748637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.748637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.604121 (E_RNA) where: Base-Base interactions energy: -361.427 where: short stacking energy: -138.720 Base-Backbone interact. energy: 2.686 local terms energy: -132.863369 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -448.521928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.521928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.148660 (E_RNA) where: Base-Base interactions energy: -336.989 where: short stacking energy: -121.630 Base-Backbone interact. energy: -0.940 local terms energy: -113.219255 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 2.627 (S_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: 35 Temperature: 1.250000 Total energy: -425.883431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.883431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.984828 (E_RNA) where: Base-Base interactions energy: -310.575 where: short stacking energy: -120.827 Base-Backbone interact. energy: -0.473 local terms energy: -116.935921 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -424.008387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.008387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.953304 (E_RNA) where: Base-Base interactions energy: -311.128 where: short stacking energy: -128.262 Base-Backbone interact. energy: -0.155 local terms energy: -118.670373 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -361.888141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.888141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.129378 (E_RNA) where: Base-Base interactions energy: -274.017 where: short stacking energy: -100.681 Base-Backbone interact. energy: 5.741 local terms energy: -97.852477 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 4.241 (S_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: -582.749477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.749477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.902906 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.159 local terms energy: -165.182476 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -574.947179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.947179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.048999 (E_RNA) where: Base-Base interactions energy: -418.335 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.251 local terms energy: -156.462522 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -570.645175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.645175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.008632 (E_RNA) where: Base-Base interactions energy: -416.458 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.321 local terms energy: -154.229580 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -554.626428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.626428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.946450 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.131 local terms energy: -144.420204 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -43.704 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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -501.722088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.722088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.720785 (E_RNA) where: Base-Base interactions energy: -366.235 where: short stacking energy: -141.826 Base-Backbone interact. energy: 2.281 local terms energy: -138.766618 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -540.137655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.137655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.407817 (E_RNA) where: Base-Base interactions energy: -387.879 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.009 local terms energy: -152.519421 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -48.170 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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -420.557840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.557840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.645696 (E_RNA) where: Base-Base interactions energy: -305.086 where: short stacking energy: -118.621 Base-Backbone interact. energy: 2.945 local terms energy: -121.505255 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -440.008834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.008834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.604150 (E_RNA) where: Base-Base interactions energy: -340.857 where: short stacking energy: -123.365 Base-Backbone interact. energy: -1.442 local terms energy: -99.304897 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -401.835270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.835270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.341248 (E_RNA) where: Base-Base interactions energy: -284.900 where: short stacking energy: -109.065 Base-Backbone interact. energy: -0.972 local terms energy: -123.469687 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -359.264342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.264342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.634896 (E_RNA) where: Base-Base interactions energy: -264.237 where: short stacking energy: -80.402 Base-Backbone interact. energy: -1.453 local terms energy: -98.945240 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -579.676220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.676220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.736827 (E_RNA) where: Base-Base interactions energy: -414.647 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.013 local terms energy: -165.076634 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -570.419113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.419113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.328019 (E_RNA) where: Base-Base interactions energy: -412.680 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.029 local terms energy: -158.619654 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -51.256 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: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -566.052830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.052830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.718493 (E_RNA) where: Base-Base interactions energy: -398.563 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.338 local terms energy: -167.817569 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -49.562 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: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -569.684860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.684860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.879888 (E_RNA) where: Base-Base interactions energy: -413.950 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.738 local terms energy: -156.048868 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -507.797044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.797044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.192266 (E_RNA) where: Base-Base interactions energy: -378.168 where: short stacking energy: -140.612 Base-Backbone interact. energy: 2.826 local terms energy: -132.851122 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -544.591502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.591502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.106820 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -151.886 Base-Backbone interact. energy: -0.182 local terms energy: -145.696072 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -422.484441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.484441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.176599 (E_RNA) where: Base-Base interactions energy: -311.304 where: short stacking energy: -117.791 Base-Backbone interact. energy: 0.985 local terms energy: -113.857767 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -436.889443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.889443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.940464 (E_RNA) where: Base-Base interactions energy: -319.208 where: short stacking energy: -114.206 Base-Backbone interact. energy: -1.061 local terms energy: -119.670754 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -410.414378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.414378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.492274 (E_RNA) where: Base-Base interactions energy: -302.006 where: short stacking energy: -110.217 Base-Backbone interact. energy: 0.319 local terms energy: -114.805470 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -370.308442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.308442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.213778 (E_RNA) where: Base-Base interactions energy: -278.068 where: short stacking energy: -92.667 Base-Backbone interact. energy: -2.153 local terms energy: -101.139922 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -591.655100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.655100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.809690 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.590 local terms energy: -163.719002 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -563.228345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381608 (E_RNA) where: Base-Base interactions energy: -410.903 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.001 local terms energy: -152.477824 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -562.956605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.956605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.398130 (E_RNA) where: Base-Base interactions energy: -402.449 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.033 local terms energy: -160.916407 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -554.781344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.781344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.073596 (E_RNA) where: Base-Base interactions energy: -402.122 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.402 local terms energy: -152.549247 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -540.808569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.808569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.860977 (E_RNA) where: Base-Base interactions energy: -386.588 where: short stacking energy: -147.510 Base-Backbone interact. energy: -0.023 local terms energy: -154.249716 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -497.923852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.923852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.906400 (E_RNA) where: Base-Base interactions energy: -358.788 where: short stacking energy: -143.764 Base-Backbone interact. energy: -0.611 local terms energy: -139.507223 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -435.011177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.011177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.143041 (E_RNA) where: Base-Base interactions energy: -316.251 where: short stacking energy: -121.701 Base-Backbone interact. energy: -0.362 local terms energy: -119.530127 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -423.935916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.935916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.988141 (E_RNA) where: Base-Base interactions energy: -324.144 where: short stacking energy: -116.320 Base-Backbone interact. energy: -0.927 local terms energy: -102.917442 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -6.122 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -399.305233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.305233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.309061 (E_RNA) where: Base-Base interactions energy: -291.145 where: short stacking energy: -107.355 Base-Backbone interact. energy: 3.195 local terms energy: -122.358809 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 11.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -387.008000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.008000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.833920 (E_RNA) where: Base-Base interactions energy: -280.165 where: short stacking energy: -103.749 Base-Backbone interact. energy: -0.258 local terms energy: -112.459528 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -580.809087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.809087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.216268 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.156 local terms energy: -154.820845 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -49.958 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: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -574.379920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.379920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168246 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.158 local terms energy: -160.697188 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -563.861298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.861298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.057901 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.001 local terms energy: -155.906900 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -45.810 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: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -553.638950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.638950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.076533 (E_RNA) where: Base-Base interactions energy: -403.424 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.888 local terms energy: -150.505675 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -552.829134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.829134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081388 (E_RNA) where: Base-Base interactions energy: -405.548 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.001 local terms energy: -147.532497 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -46.886 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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -510.183754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.183754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.186532 (E_RNA) where: Base-Base interactions energy: -370.807 where: short stacking energy: -138.493 Base-Backbone interact. energy: -0.593 local terms energy: -138.786523 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -436.365079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.365079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.154398 (E_RNA) where: Base-Base interactions energy: -321.948 where: short stacking energy: -117.370 Base-Backbone interact. energy: 5.693 local terms energy: -122.899213 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 2.789 (S_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: 39 Temperature: 1.250000 Total energy: -404.133834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.133834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.250424 (E_RNA) where: Base-Base interactions energy: -286.785 where: short stacking energy: -112.435 Base-Backbone interact. energy: 1.209 local terms energy: -126.674530 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -410.538362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.538362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.978590 (E_RNA) where: Base-Base interactions energy: -305.046 where: short stacking energy: -114.057 Base-Backbone interact. energy: -1.794 local terms energy: -109.138301 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -393.537447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.537447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.082349 (E_RNA) where: Base-Base interactions energy: -290.425 where: short stacking energy: -106.580 Base-Backbone interact. energy: 0.060 local terms energy: -110.698777 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -591.817080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.817080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.963220 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -171.504 Base-Backbone interact. energy: -0.001 local terms energy: -161.381470 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.901 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: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -572.059719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.059719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.240159 (E_RNA) where: Base-Base interactions energy: -412.698 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.001 local terms energy: -159.540943 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.442 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: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -568.561061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.561061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.669467 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.001 local terms energy: -149.483957 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -46.619 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: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -554.399641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.399641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.575108 (E_RNA) where: Base-Base interactions energy: -402.042 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.512 local terms energy: -152.021446 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -558.476474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.476474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.865965 (E_RNA) where: Base-Base interactions energy: -401.225 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.001 local terms energy: -157.640477 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -49.487 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: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -496.351898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.351898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.008030 (E_RNA) where: Base-Base interactions energy: -356.791 where: short stacking energy: -132.284 Base-Backbone interact. energy: 1.012 local terms energy: -141.228558 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -404.076778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.076778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.378892 (E_RNA) where: Base-Base interactions energy: -297.782 where: short stacking energy: -116.583 Base-Backbone interact. energy: -0.204 local terms energy: -112.393292 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -410.914821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.914821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.859538 (E_RNA) where: Base-Base interactions energy: -296.556 where: short stacking energy: -105.371 Base-Backbone interact. energy: 0.082 local terms energy: -117.385655 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -29.307 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: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -415.660838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.660838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.768305 (E_RNA) where: Base-Base interactions energy: -304.082 where: short stacking energy: -112.649 Base-Backbone interact. energy: -0.703 local terms energy: -119.983859 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -399.555236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.555236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.374988 (E_RNA) where: Base-Base interactions energy: -295.273 where: short stacking energy: -112.543 Base-Backbone interact. energy: -1.283 local terms energy: -110.818922 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -576.935668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.935668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132783 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.304 local terms energy: -159.269750 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -576.311138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.311138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.401239 (E_RNA) where: Base-Base interactions energy: -414.410 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.000 local terms energy: -161.991413 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -556.768946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.768946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.889828 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.055 local terms energy: -154.095779 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -540.584833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.584833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.889729 (E_RNA) where: Base-Base interactions energy: -398.960 where: short stacking energy: -157.501 Base-Backbone interact. energy: -0.006 local terms energy: -141.923624 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -44.908 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -553.701192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.701192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.235694 (E_RNA) where: Base-Base interactions energy: -404.852 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.156 local terms energy: -149.227090 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -502.853319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.853319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.581561 (E_RNA) where: Base-Base interactions energy: -363.011 where: short stacking energy: -137.505 Base-Backbone interact. energy: -1.606 local terms energy: -138.965373 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -34.829 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -426.438159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.438159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.573429 (E_RNA) where: Base-Base interactions energy: -308.809 where: short stacking energy: -117.283 Base-Backbone interact. energy: -0.895 local terms energy: -124.868884 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 8.135 (S_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: -440.516970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.516970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.732051 (E_RNA) where: Base-Base interactions energy: -321.436 where: short stacking energy: -116.146 Base-Backbone interact. energy: 0.190 local terms energy: -124.486554 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -382.368633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.368633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.671767 (E_RNA) where: Base-Base interactions energy: -279.429 where: short stacking energy: -102.362 Base-Backbone interact. energy: 0.493 local terms energy: -110.736072 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -440.711929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.711929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.871698 (E_RNA) where: Base-Base interactions energy: -330.130 where: short stacking energy: -117.515 Base-Backbone interact. energy: -0.523 local terms energy: -111.218764 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -585.437155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.437155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.622900 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.002 local terms energy: -167.083104 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.692 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: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -571.139148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.139148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.628629 (E_RNA) where: Base-Base interactions energy: -410.412 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.904 local terms energy: -160.312584 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -568.478469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.478469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.733452 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.001 local terms energy: -153.089939 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -47.349 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: 42 Temperature: 1.050000 Total energy: -559.954148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.954148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.258826 (E_RNA) where: Base-Base interactions energy: -408.622 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.004 local terms energy: -152.432398 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -505.609249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.609249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.866822 (E_RNA) where: Base-Base interactions energy: -381.114 where: short stacking energy: -147.151 Base-Backbone interact. energy: 2.167 local terms energy: -127.920203 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -541.980411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.980411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.299359 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.003 local terms energy: -145.720257 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -48.778 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: 42 Temperature: 1.200000 Total energy: -434.018511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.018511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.712304 (E_RNA) where: Base-Base interactions energy: -314.493 where: short stacking energy: -119.332 Base-Backbone interact. energy: -0.162 local terms energy: -126.057291 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -421.113450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.113450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.789373 (E_RNA) where: Base-Base interactions energy: -311.810 where: short stacking energy: -121.197 Base-Backbone interact. energy: 2.469 local terms energy: -121.448485 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 9.676 (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: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -458.905780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.905780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.805733 (E_RNA) where: Base-Base interactions energy: -336.415 where: short stacking energy: -130.444 Base-Backbone interact. energy: -1.050 local terms energy: -122.341253 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -362.095551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.095551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.039562 (E_RNA) where: Base-Base interactions energy: -263.299 where: short stacking energy: -97.412 Base-Backbone interact. energy: 0.690 local terms energy: -104.431109 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -581.612671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.612671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.735483 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.001 local terms energy: -164.527224 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -564.625991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.625991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.836441 (E_RNA) where: Base-Base interactions energy: -405.177 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.451 local terms energy: -159.208970 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -45.333 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: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -566.403887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.403887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.866365 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.001 local terms energy: -157.125577 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -548.832248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.832248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.064934 (E_RNA) where: Base-Base interactions energy: -402.614 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.009 local terms energy: -146.442526 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -45.408 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: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -514.170005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.170005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.823222 (E_RNA) where: Base-Base interactions energy: -372.229 where: short stacking energy: -141.430 Base-Backbone interact. energy: -0.730 local terms energy: -141.864077 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -536.977270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.977270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.446038 (E_RNA) where: Base-Base interactions energy: -394.245 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.621 local terms energy: -142.580412 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -45.983 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: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -424.232838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.232838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.651864 (E_RNA) where: Base-Base interactions energy: -306.333 where: short stacking energy: -119.032 Base-Backbone interact. energy: -0.490 local terms energy: -124.828804 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -492.085210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.085210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.651423 (E_RNA) where: Base-Base interactions energy: -373.964 where: short stacking energy: -141.796 Base-Backbone interact. energy: -1.576 local terms energy: -117.111313 where: bonds (distance) C4'-P energy: -6.006 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -39.945 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: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -397.684048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.684048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.984791 (E_RNA) where: Base-Base interactions energy: -298.999 where: short stacking energy: -119.557 Base-Backbone interact. energy: 0.762 local terms energy: -108.747363 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 9.301 (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: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -356.620086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.620086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.370584 (E_RNA) where: Base-Base interactions energy: -250.811 where: short stacking energy: -102.700 Base-Backbone interact. energy: -1.142 local terms energy: -113.417423 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -588.992784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.257060 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.000 local terms energy: -166.035690 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -49.776 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: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -574.137122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.137122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.339105 (E_RNA) where: Base-Base interactions energy: -417.575 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.239 local terms energy: -156.525112 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -46.856 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -565.805209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.805209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.144177 (E_RNA) where: Base-Base interactions energy: -405.407 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.003 local terms energy: -160.734042 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -557.549507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.549507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.887417 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.218 local terms energy: -158.674122 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -48.399 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: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -546.254242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.254242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.866079 (E_RNA) where: Base-Base interactions energy: -405.075 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.067 local terms energy: -141.723360 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -48.328 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: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -513.665415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.665415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.056451 (E_RNA) where: Base-Base interactions energy: -368.013 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.706 local terms energy: -145.337834 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -487.397928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.397928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.110820 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -142.747 Base-Backbone interact. energy: 3.426 local terms energy: -116.641822 where: bonds (distance) C4'-P energy: -9.368 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -413.990045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.990045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.774222 (E_RNA) where: Base-Base interactions energy: -316.666 where: short stacking energy: -120.478 Base-Backbone interact. energy: -2.516 local terms energy: -105.592645 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -398.146354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.146354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.878236 (E_RNA) where: Base-Base interactions energy: -282.793 where: short stacking energy: -105.666 Base-Backbone interact. energy: -1.022 local terms energy: -121.063016 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -358.518857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.518857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.900711 (E_RNA) where: Base-Base interactions energy: -270.266 where: short stacking energy: -88.285 Base-Backbone interact. energy: -0.157 local terms energy: -91.477077 where: bonds (distance) C4'-P energy: -8.212 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -585.147653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.147653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.423662 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.013 local terms energy: -167.767535 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -573.416664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.416664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.486263 (E_RNA) where: Base-Base interactions energy: -416.022 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.022 local terms energy: -157.641462 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.070 (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: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -565.614365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.614365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.957985 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.588 local terms energy: -153.401230 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -44.415 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: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -554.716856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.716856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.655155 (E_RNA) where: Base-Base interactions energy: -400.370 where: short stacking energy: -159.856 Base-Backbone interact. energy: 1.154 local terms energy: -156.439184 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.938 (S_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: 45 Temperature: 1.100000 Total energy: -545.905665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.905665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.076077 (E_RNA) where: Base-Base interactions energy: -389.613 where: short stacking energy: -151.821 Base-Backbone interact. energy: -0.008 local terms energy: -156.454198 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.850 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: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -505.983994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.983994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.052224 (E_RNA) where: Base-Base interactions energy: -369.908 where: short stacking energy: -135.979 Base-Backbone interact. energy: -0.440 local terms energy: -137.704247 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -489.879809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.879809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.329766 (E_RNA) where: Base-Base interactions energy: -352.915 where: short stacking energy: -131.782 Base-Backbone interact. energy: -1.008 local terms energy: -136.406318 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.740 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: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -415.301067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.301067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.083930 (E_RNA) where: Base-Base interactions energy: -314.182 where: short stacking energy: -125.416 Base-Backbone interact. energy: -1.015 local terms energy: -115.887529 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 15.783 (S_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: 45 Temperature: 1.300000 Total energy: -414.220971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.220971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.642849 (E_RNA) where: Base-Base interactions energy: -303.104 where: short stacking energy: -121.158 Base-Backbone interact. energy: 3.332 local terms energy: -121.870958 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -367.577003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.577003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.337103 (E_RNA) where: Base-Base interactions energy: -269.874 where: short stacking energy: -91.599 Base-Backbone interact. energy: -0.178 local terms energy: -103.285534 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -575.803379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.803379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.913358 (E_RNA) where: Base-Base interactions energy: -414.936 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.454 local terms energy: -160.523572 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -49.416 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: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -576.237511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.237511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.717645 (E_RNA) where: Base-Base interactions energy: -408.212 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.028 local terms energy: -168.725464 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -571.279098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.279098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.501698 (E_RNA) where: Base-Base interactions energy: -413.498 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.095 local terms energy: -157.909108 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -47.406 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: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -557.090578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.090578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.761899 (E_RNA) where: Base-Base interactions energy: -399.441 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.023 local terms energy: -158.297211 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -550.748714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.748714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.885383 (E_RNA) where: Base-Base interactions energy: -404.711 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.005 local terms energy: -146.170041 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -46.724 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: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -500.918166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.918166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.950628 (E_RNA) where: Base-Base interactions energy: -365.405 where: short stacking energy: -139.033 Base-Backbone interact. energy: -1.286 local terms energy: -135.259995 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -495.080250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.080250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.604932 (E_RNA) where: Base-Base interactions energy: -360.649 where: short stacking energy: -139.432 Base-Backbone interact. energy: -1.118 local terms energy: -133.837911 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -428.419597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.419597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.108094 (E_RNA) where: Base-Base interactions energy: -319.802 where: short stacking energy: -118.222 Base-Backbone interact. energy: -0.337 local terms energy: -119.968290 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 11.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -414.801246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.801246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.924677 (E_RNA) where: Base-Base interactions energy: -300.812 where: short stacking energy: -112.314 Base-Backbone interact. energy: 0.288 local terms energy: -125.400496 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 11.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -389.384129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.384129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.714197 (E_RNA) where: Base-Base interactions energy: -291.537 where: short stacking energy: -105.165 Base-Backbone interact. energy: -1.494 local terms energy: -105.682764 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 9.330 (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: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -577.930914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.930914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.499145 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.001 local terms energy: -161.802853 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -579.196842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.196842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.588759 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.292 local terms energy: -167.949272 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -571.864012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.864012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.046839 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.012 local terms energy: -165.152922 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -564.655997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.655997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.905852 (E_RNA) where: Base-Base interactions energy: -409.229 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.002 local terms energy: -155.734115 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -547.727674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.727674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.757161 (E_RNA) where: Base-Base interactions energy: -392.467 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.299 local terms energy: -154.991007 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -40.534 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: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -509.771818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.771818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.134550 (E_RNA) where: Base-Base interactions energy: -376.097 where: short stacking energy: -143.957 Base-Backbone interact. energy: 0.446 local terms energy: -134.483705 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -488.139913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.139913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.622159 (E_RNA) where: Base-Base interactions energy: -358.606 where: short stacking energy: -135.739 Base-Backbone interact. energy: -0.547 local terms energy: -130.469209 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -436.583575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.583575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.361511 (E_RNA) where: Base-Base interactions energy: -314.700 where: short stacking energy: -124.345 Base-Backbone interact. energy: -0.561 local terms energy: -131.100458 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 9.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -410.910994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.910994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.959443 (E_RNA) where: Base-Base interactions energy: -309.496 where: short stacking energy: -115.701 Base-Backbone interact. energy: 0.934 local terms energy: -105.397266 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -394.938967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.938967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.173994 (E_RNA) where: Base-Base interactions energy: -281.104 where: short stacking energy: -102.130 Base-Backbone interact. energy: -0.176 local terms energy: -117.894248 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -586.920290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.920290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.948885 (E_RNA) where: Base-Base interactions energy: -421.105 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.046 local terms energy: -166.795023 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -576.972648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.333034 (E_RNA) where: Base-Base interactions energy: -418.542 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.004 local terms energy: -158.787047 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.185 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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -572.307573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.307573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.586915 (E_RNA) where: Base-Base interactions energy: -413.767 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.283 local terms energy: -158.537359 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -554.993120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.993120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.156580 (E_RNA) where: Base-Base interactions energy: -406.357 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.004 local terms energy: -148.795964 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -557.088401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.088401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.200926 (E_RNA) where: Base-Base interactions energy: -404.257 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.624 local terms energy: -152.320056 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -499.872657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.872657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.222600 (E_RNA) where: Base-Base interactions energy: -352.527 where: short stacking energy: -135.489 Base-Backbone interact. energy: -1.062 local terms energy: -147.634384 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -474.490564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.490564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.976486 (E_RNA) where: Base-Base interactions energy: -356.289 where: short stacking energy: -132.588 Base-Backbone interact. energy: 0.257 local terms energy: -119.944418 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -34.840 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: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -416.734030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.734030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.062360 (E_RNA) where: Base-Base interactions energy: -297.880 where: short stacking energy: -113.208 Base-Backbone interact. energy: 0.313 local terms energy: -131.494849 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 12.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -413.599370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.599370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.911996 (E_RNA) where: Base-Base interactions energy: -306.753 where: short stacking energy: -123.136 Base-Backbone interact. energy: -1.479 local terms energy: -112.680188 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 7.313 (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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -363.291779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.291779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.171789 (E_RNA) where: Base-Base interactions energy: -259.125 where: short stacking energy: -97.140 Base-Backbone interact. energy: -0.897 local terms energy: -110.150523 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -590.453815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.453815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.650618 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.012 local terms energy: -168.750757 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -571.448827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.448827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.584408 (E_RNA) where: Base-Base interactions energy: -411.771 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.126 local terms energy: -159.686859 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -568.475999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.475999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.680859 (E_RNA) where: Base-Base interactions energy: -407.393 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.001 local terms energy: -161.286758 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -559.435026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.435026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.823409 (E_RNA) where: Base-Base interactions energy: -406.685 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.002 local terms energy: -153.136313 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -45.356 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: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -548.855001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.855001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.972306 (E_RNA) where: Base-Base interactions energy: -400.979 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.006 local terms energy: -147.987393 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -46.590 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: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -488.226725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.226725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.768513 (E_RNA) where: Base-Base interactions energy: -354.641 where: short stacking energy: -138.090 Base-Backbone interact. energy: -0.005 local terms energy: -136.232040 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -503.691603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.691603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.740000 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -143.495 Base-Backbone interact. energy: 1.151 local terms energy: -135.729831 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -441.651175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.651175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.031653 (E_RNA) where: Base-Base interactions energy: -326.814 where: short stacking energy: -126.238 Base-Backbone interact. energy: 0.855 local terms energy: -123.072321 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -402.629581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.629581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.099347 (E_RNA) where: Base-Base interactions energy: -290.551 where: short stacking energy: -109.627 Base-Backbone interact. energy: -1.248 local terms energy: -117.300127 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -366.257991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.257991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.170639 (E_RNA) where: Base-Base interactions energy: -267.821 where: short stacking energy: -103.711 Base-Backbone interact. energy: 1.116 local terms energy: -105.466345 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 5.913 (S_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: 50 Temperature: 0.900000 Total energy: -578.058033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.058033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.197827 (E_RNA) where: Base-Base interactions energy: -421.390 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.002 local terms energy: -156.805335 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -569.828625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.828625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.151870 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.265 local terms energy: -150.474799 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.323 (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: 50 Temperature: 1.000000 Total energy: -565.983673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.983673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.534604 (E_RNA) where: Base-Base interactions energy: -407.219 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.212 local terms energy: -159.103504 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -555.229523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.229523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.116826 (E_RNA) where: Base-Base interactions energy: -405.273 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.002 local terms energy: -151.263432 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -544.754821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.754821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.908755 (E_RNA) where: Base-Base interactions energy: -403.908 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.006 local terms energy: -140.995178 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -506.519527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.519527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.221431 (E_RNA) where: Base-Base interactions energy: -370.826 where: short stacking energy: -141.973 Base-Backbone interact. energy: -0.017 local terms energy: -137.195653 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -501.004372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.004372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.456242 (E_RNA) where: Base-Base interactions energy: -375.853 where: short stacking energy: -145.091 Base-Backbone interact. energy: 0.713 local terms energy: -126.315880 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -36.967 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: 50 Temperature: 1.250000 Total energy: -448.880912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.880912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.649575 (E_RNA) where: Base-Base interactions energy: -327.745 where: short stacking energy: -124.433 Base-Backbone interact. energy: -2.184 local terms energy: -129.719849 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 10.769 (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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -400.425558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.425558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.712886 (E_RNA) where: Base-Base interactions energy: -300.525 where: short stacking energy: -109.853 Base-Backbone interact. energy: 0.221 local terms energy: -106.409114 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -398.682604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.682604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.856824 (E_RNA) where: Base-Base interactions energy: -290.153 where: short stacking energy: -103.787 Base-Backbone interact. energy: -1.162 local terms energy: -115.542405 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -581.953969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.953969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.255755 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.003 local terms energy: -162.815273 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -585.432415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.432415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504813 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.003 local terms energy: -164.716348 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.740 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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -567.791016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.791016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.505769 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.128 local terms energy: -164.842499 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -549.207769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.207769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.441827 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.005 local terms energy: -144.790995 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -543.296233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.296233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.563036 (E_RNA) where: Base-Base interactions energy: -391.229 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.001 local terms energy: -152.333507 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -47.459 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: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -512.464732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.464732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.902646 (E_RNA) where: Base-Base interactions energy: -382.029 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.793 local terms energy: -130.080932 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -37.451 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: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -496.631782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.631782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.199227 (E_RNA) where: Base-Base interactions energy: -370.292 where: short stacking energy: -137.944 Base-Backbone interact. energy: -0.194 local terms energy: -126.713150 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -35.028 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: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -451.303385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.303385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.015283 (E_RNA) where: Base-Base interactions energy: -339.723 where: short stacking energy: -125.995 Base-Backbone interact. energy: -1.152 local terms energy: -116.139352 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -418.571798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.571798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.416674 (E_RNA) where: Base-Base interactions energy: -305.994 where: short stacking energy: -109.892 Base-Backbone interact. energy: -1.102 local terms energy: -123.320371 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 11.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -407.335031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.335031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.895445 (E_RNA) where: Base-Base interactions energy: -301.602 where: short stacking energy: -117.408 Base-Backbone interact. energy: -0.458 local terms energy: -114.835148 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -586.808760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.808760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.942021 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.575 local terms energy: -160.851439 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -566.126043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.126043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.204786 (E_RNA) where: Base-Base interactions energy: -410.291 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.001 local terms energy: -156.027986 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -564.301035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.301035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.774282 (E_RNA) where: Base-Base interactions energy: -400.088 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.021 local terms energy: -169.015858 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -546.757856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.757856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.083155 (E_RNA) where: Base-Base interactions energy: -404.976 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.125 local terms energy: -141.982542 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -545.820279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.820279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.983301 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.280 local terms energy: -146.531590 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -505.911311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.911311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.223144 (E_RNA) where: Base-Base interactions energy: -379.457 where: short stacking energy: -145.572 Base-Backbone interact. energy: -1.287 local terms energy: -125.478893 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -32.440 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -468.941566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.941566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.778910 (E_RNA) where: Base-Base interactions energy: -354.358 where: short stacking energy: -136.625 Base-Backbone interact. energy: -0.020 local terms energy: -115.400910 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -438.543915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.543915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.393145 (E_RNA) where: Base-Base interactions energy: -339.477 where: short stacking energy: -122.564 Base-Backbone interact. energy: 4.893 local terms energy: -113.808990 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 9.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -401.806405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.806405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.656298 (E_RNA) where: Base-Base interactions energy: -291.752 where: short stacking energy: -119.865 Base-Backbone interact. energy: -1.249 local terms energy: -114.655762 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -397.402162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.402162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.700107 (E_RNA) where: Base-Base interactions energy: -284.900 where: short stacking energy: -108.398 Base-Backbone interact. energy: -0.054 local terms energy: -119.745877 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -576.001989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.001989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.169526 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.714 local terms energy: -158.202402 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -570.621047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.621047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771323 (E_RNA) where: Base-Base interactions energy: -411.937 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.000 local terms energy: -161.978233 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -568.785738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.785738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.844433 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.003 local terms energy: -165.543990 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.059 (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: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -562.345287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.345287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742851 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.124 local terms energy: -151.434026 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.012 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: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -537.347337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.347337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.418593 (E_RNA) where: Base-Base interactions energy: -397.521 where: short stacking energy: -156.676 Base-Backbone interact. energy: 0.350 local terms energy: -140.247289 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -486.858861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.858861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.350706 (E_RNA) where: Base-Base interactions energy: -365.122 where: short stacking energy: -137.767 Base-Backbone interact. energy: 0.083 local terms energy: -122.311177 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -38.562 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: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -478.276949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.276949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.122767 (E_RNA) where: Base-Base interactions energy: -358.289 where: short stacking energy: -129.743 Base-Backbone interact. energy: 2.074 local terms energy: -122.907714 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -473.881117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.881117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216258 (E_RNA) where: Base-Base interactions energy: -352.610 where: short stacking energy: -131.736 Base-Backbone interact. energy: -0.682 local terms energy: -123.924233 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -394.462282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.462282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.609546 (E_RNA) where: Base-Base interactions energy: -291.850 where: short stacking energy: -112.650 Base-Backbone interact. energy: -1.484 local terms energy: -104.275400 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 3.147 (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: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -399.413765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.413765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.226979 (E_RNA) where: Base-Base interactions energy: -290.390 where: short stacking energy: -118.983 Base-Backbone interact. energy: 3.009 local terms energy: -119.845392 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -582.255973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.255973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.388073 (E_RNA) where: Base-Base interactions energy: -413.437 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.088 local terms energy: -168.863217 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -47.892 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: 54 Temperature: 0.950000 Total energy: -571.304615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.304615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.524829 (E_RNA) where: Base-Base interactions energy: -413.385 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.142 local terms energy: -157.997632 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.114 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: 54 Temperature: 1.000000 Total energy: -571.694378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.694378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.045092 (E_RNA) where: Base-Base interactions energy: -411.767 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.290 local terms energy: -159.987454 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -555.875103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.875103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.357548 (E_RNA) where: Base-Base interactions energy: -403.001 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.062 local terms energy: -153.415076 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -510.389595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.389595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.991405 (E_RNA) where: Base-Base interactions energy: -369.102 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.024 local terms energy: -141.864830 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -40.476 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -523.673439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.673439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.050975 (E_RNA) where: Base-Base interactions energy: -384.223 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.026 local terms energy: -139.801677 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -492.530138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.530138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.958990 (E_RNA) where: Base-Base interactions energy: -365.996 where: short stacking energy: -136.493 Base-Backbone interact. energy: -0.328 local terms energy: -127.635025 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -457.648991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.648991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.273204 (E_RNA) where: Base-Base interactions energy: -343.915 where: short stacking energy: -136.701 Base-Backbone interact. energy: -1.502 local terms energy: -119.855975 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -401.080456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.080456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.254168 (E_RNA) where: Base-Base interactions energy: -292.618 where: short stacking energy: -101.347 Base-Backbone interact. energy: -0.126 local terms energy: -110.510332 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -395.940530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.940530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.912719 (E_RNA) where: Base-Base interactions energy: -278.991 where: short stacking energy: -100.490 Base-Backbone interact. energy: 1.533 local terms energy: -123.455067 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -579.545107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.545107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.093793 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.002 local terms energy: -162.971588 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.588 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: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -572.813724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.813724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.044236 (E_RNA) where: Base-Base interactions energy: -407.736 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.022 local terms energy: -165.286356 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -567.576386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.576386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.959198 (E_RNA) where: Base-Base interactions energy: -405.831 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.174 local terms energy: -162.668491 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -557.071946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.071946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.274565 (E_RNA) where: Base-Base interactions energy: -397.576 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.006 local terms energy: -159.777816 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.203 (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: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -513.961575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.961575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.054571 (E_RNA) where: Base-Base interactions energy: -382.762 where: short stacking energy: -152.378 Base-Backbone interact. energy: -0.048 local terms energy: -133.245144 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -525.031746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.031746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.294316 (E_RNA) where: Base-Base interactions energy: -386.046 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.527 local terms energy: -138.721583 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -498.710522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.710522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.153960 (E_RNA) where: Base-Base interactions energy: -362.854 where: short stacking energy: -139.496 Base-Backbone interact. energy: -1.223 local terms energy: -135.076766 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -427.564187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.564187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.646041 (E_RNA) where: Base-Base interactions energy: -313.110 where: short stacking energy: -125.215 Base-Backbone interact. energy: -0.424 local terms energy: -120.111765 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -456.305856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.305856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.397155 (E_RNA) where: Base-Base interactions energy: -343.168 where: short stacking energy: -128.454 Base-Backbone interact. energy: 0.293 local terms energy: -114.522128 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -386.682069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.682069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.230004 (E_RNA) where: Base-Base interactions energy: -279.278 where: short stacking energy: -104.180 Base-Backbone interact. energy: -1.010 local terms energy: -118.942656 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 12.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -580.711741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.711741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780859 (E_RNA) where: Base-Base interactions energy: -412.969 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.000 local terms energy: -167.811640 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -573.000417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.000417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.228281 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.019 local terms energy: -163.876008 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -579.708918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.840799 (E_RNA) where: Base-Base interactions energy: -415.132 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.001 local terms energy: -164.707423 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -49.888 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -550.500887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.500887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.572103 (E_RNA) where: Base-Base interactions energy: -393.720 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.020 local terms energy: -156.832969 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -552.071965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.071965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.223829 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -152.264 Base-Backbone interact. energy: -0.000 local terms energy: -152.021576 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -486.419998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.419998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.905809 (E_RNA) where: Base-Base interactions energy: -341.325 where: short stacking energy: -128.255 Base-Backbone interact. energy: -0.087 local terms energy: -146.494773 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -40.067 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: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -500.353279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.353279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.631369 (E_RNA) where: Base-Base interactions energy: -365.617 where: short stacking energy: -142.150 Base-Backbone interact. energy: 3.575 local terms energy: -139.589031 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -37.952 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: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -448.423804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.423804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.810721 (E_RNA) where: Base-Base interactions energy: -320.002 where: short stacking energy: -129.989 Base-Backbone interact. energy: 0.743 local terms energy: -133.551001 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -465.998151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.998151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.172051 (E_RNA) where: Base-Base interactions energy: -345.394 where: short stacking energy: -131.380 Base-Backbone interact. energy: -0.377 local terms energy: -127.400775 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 7.174 (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: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -385.575216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.575216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.701787 (E_RNA) where: Base-Base interactions energy: -281.059 where: short stacking energy: -104.471 Base-Backbone interact. energy: -1.548 local terms energy: -109.094902 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -581.060540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.060540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.270685 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.008 local terms energy: -162.904390 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -579.668949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.668949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.799336 (E_RNA) where: Base-Base interactions energy: -415.972 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.296 local terms energy: -163.923021 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -570.590402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.590402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.659397 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.282 local terms energy: -158.732063 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -562.820252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.820252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.148066 (E_RNA) where: Base-Base interactions energy: -402.364 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.576 local terms energy: -160.208076 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -43.899 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: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -545.802421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.802421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.021998 (E_RNA) where: Base-Base interactions energy: -396.093 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.004 local terms energy: -150.222128 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -508.776278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.776278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.231756 (E_RNA) where: Base-Base interactions energy: -374.201 where: short stacking energy: -145.879 Base-Backbone interact. energy: 2.595 local terms energy: -137.625749 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -37.698 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: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -481.248766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.248766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646975 (E_RNA) where: Base-Base interactions energy: -357.921 where: short stacking energy: -133.582 Base-Backbone interact. energy: -0.107 local terms energy: -123.619722 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -451.403995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.403995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.091104 (E_RNA) where: Base-Base interactions energy: -319.234 where: short stacking energy: -121.400 Base-Backbone interact. energy: 1.340 local terms energy: -136.197723 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -455.596187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.596187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.673073 (E_RNA) where: Base-Base interactions energy: -342.826 where: short stacking energy: -127.536 Base-Backbone interact. energy: -0.488 local terms energy: -114.359116 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -400.620095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.620095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.014756 (E_RNA) where: Base-Base interactions energy: -306.590 where: short stacking energy: -115.467 Base-Backbone interact. energy: -0.927 local terms energy: -99.497877 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -578.098884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.098884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.324251 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.001 local terms energy: -157.000155 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.183 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: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -578.240548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.240548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.379035 (E_RNA) where: Base-Base interactions energy: -414.397 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.610 local terms energy: -163.654396 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -570.752919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.079587 (E_RNA) where: Base-Base interactions energy: -413.765 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.487 local terms energy: -156.827112 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -48.194 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: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -564.622736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.622736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.762497 (E_RNA) where: Base-Base interactions energy: -403.310 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.179 local terms energy: -161.273564 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -49.110 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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -508.093896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.093896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.612026 (E_RNA) where: Base-Base interactions energy: -363.719 where: short stacking energy: -136.646 Base-Backbone interact. energy: 0.758 local terms energy: -145.651114 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -534.630259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.630259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.980377 (E_RNA) where: Base-Base interactions energy: -389.755 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.213 local terms energy: -145.012344 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -458.180733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.180733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.555176 (E_RNA) where: Base-Base interactions energy: -335.793 where: short stacking energy: -130.371 Base-Backbone interact. energy: 0.660 local terms energy: -127.422311 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -478.522678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.522678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.386170 (E_RNA) where: Base-Base interactions energy: -355.556 where: short stacking energy: -132.477 Base-Backbone interact. energy: -0.052 local terms energy: -124.778762 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -418.098346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.098346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.537442 (E_RNA) where: Base-Base interactions energy: -309.104 where: short stacking energy: -109.694 Base-Backbone interact. energy: -1.663 local terms energy: -114.770248 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 7.439 (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: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -427.497978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.497978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.996211 (E_RNA) where: Base-Base interactions energy: -319.153 where: short stacking energy: -117.033 Base-Backbone interact. energy: 4.465 local terms energy: -115.308653 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -579.809170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.211219 (E_RNA) where: Base-Base interactions energy: -418.345 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.641 local terms energy: -161.225668 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -570.044268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.044268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.324502 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.001 local terms energy: -153.958288 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.280 (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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -578.481869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.481869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.848137 (E_RNA) where: Base-Base interactions energy: -411.913 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.002 local terms energy: -166.933769 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -50.728 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -567.210208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.210208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.503903 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.280 local terms energy: -159.335387 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -509.927397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.927397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.248642 (E_RNA) where: Base-Base interactions energy: -371.219 where: short stacking energy: -143.237 Base-Backbone interact. energy: 1.039 local terms energy: -140.068877 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -37.370 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: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -468.648323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.648323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.484835 (E_RNA) where: Base-Base interactions energy: -332.693 where: short stacking energy: -132.599 Base-Backbone interact. energy: -1.760 local terms energy: -139.031997 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -531.706176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.706176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.349477 (E_RNA) where: Base-Base interactions energy: -390.292 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.157 local terms energy: -141.901126 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -43.072 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -480.129322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.129322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.308685 (E_RNA) where: Base-Base interactions energy: -351.489 where: short stacking energy: -139.962 Base-Backbone interact. energy: -0.601 local terms energy: -129.218563 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -37.568 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: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -417.432555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.432555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.883055 (E_RNA) where: Base-Base interactions energy: -296.625 where: short stacking energy: -108.508 Base-Backbone interact. energy: -0.758 local terms energy: -124.499818 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -435.437158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.437158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.177188 (E_RNA) where: Base-Base interactions energy: -334.217 where: short stacking energy: -122.351 Base-Backbone interact. energy: -0.247 local terms energy: -102.712953 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -578.984822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.984822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.063751 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.001 local terms energy: -156.160696 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -575.578660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.578660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.743467 (E_RNA) where: Base-Base interactions energy: -402.186 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.043 local terms energy: -174.917322 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -565.253178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.253178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.585134 (E_RNA) where: Base-Base interactions energy: -415.481 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.022 local terms energy: -150.081726 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -569.188148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.188148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.696434 (E_RNA) where: Base-Base interactions energy: -413.288 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.315 local terms energy: -156.093401 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.023 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: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -519.273027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.273027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.687932 (E_RNA) where: Base-Base interactions energy: -380.482 where: short stacking energy: -152.058 Base-Backbone interact. energy: 0.497 local terms energy: -139.702802 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -464.175569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.175569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.933914 (E_RNA) where: Base-Base interactions energy: -335.517 where: short stacking energy: -116.648 Base-Backbone interact. energy: 0.489 local terms energy: -130.906815 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -532.385761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.385761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.558047 (E_RNA) where: Base-Base interactions energy: -390.471 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.001 local terms energy: -142.085428 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -45.504 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: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -486.193751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.193751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.323320 (E_RNA) where: Base-Base interactions energy: -350.159 where: short stacking energy: -131.934 Base-Backbone interact. energy: -0.027 local terms energy: -136.563387 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -454.371925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.371925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.907312 (E_RNA) where: Base-Base interactions energy: -334.295 where: short stacking energy: -127.051 Base-Backbone interact. energy: 1.842 local terms energy: -123.454606 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -399.564993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.564993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.145121 (E_RNA) where: Base-Base interactions energy: -299.639 where: short stacking energy: -114.659 Base-Backbone interact. energy: -0.939 local terms energy: -108.566983 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 9.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -576.503397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.565928 (E_RNA) where: Base-Base interactions energy: -408.173 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.156 local terms energy: -168.237189 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -588.573496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.573496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.912077 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.280 local terms energy: -167.665276 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -557.529672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.529672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.592518 (E_RNA) where: Base-Base interactions energy: -417.571 where: short stacking energy: -168.472 Base-Backbone interact. energy: 1.789 local terms energy: -141.809985 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -549.700876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.700876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.863787 (E_RNA) where: Base-Base interactions energy: -402.706 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.006 local terms energy: -147.151645 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -517.266115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.266115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.657360 (E_RNA) where: Base-Base interactions energy: -374.848 where: short stacking energy: -139.257 Base-Backbone interact. energy: -1.013 local terms energy: -141.796226 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -37.774 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: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -550.792058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.792058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.958508 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.079 local terms energy: -143.774581 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -449.648077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.648077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.939931 (E_RNA) where: Base-Base interactions energy: -324.125 where: short stacking energy: -128.554 Base-Backbone interact. energy: 1.141 local terms energy: -128.956503 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -480.131853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.131853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.414163 (E_RNA) where: Base-Base interactions energy: -349.431 where: short stacking energy: -126.820 Base-Backbone interact. energy: -0.004 local terms energy: -130.978500 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -467.882047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.882047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.034401 (E_RNA) where: Base-Base interactions energy: -350.389 where: short stacking energy: -129.294 Base-Backbone interact. energy: 0.576 local terms energy: -122.221803 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -405.139458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.139458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.425015 (E_RNA) where: Base-Base interactions energy: -300.029 where: short stacking energy: -111.978 Base-Backbone interact. energy: -0.845 local terms energy: -110.551022 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 6.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -580.525253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.525253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.835353 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -170.102 Base-Backbone interact. energy: -0.228 local terms energy: -157.612891 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -575.577925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.577925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.934934 (E_RNA) where: Base-Base interactions energy: -413.895 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.008 local terms energy: -162.032417 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -561.358864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.584872 (E_RNA) where: Base-Base interactions energy: -409.796 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.042 local terms energy: -151.746809 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -556.422457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.422457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.826630 (E_RNA) where: Base-Base interactions energy: -413.407 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.003 local terms energy: -143.416712 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -46.913 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -515.723406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.723406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.744718 (E_RNA) where: Base-Base interactions energy: -372.318 where: short stacking energy: -140.184 Base-Backbone interact. energy: 1.921 local terms energy: -146.348246 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -537.234483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.234483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.466422 (E_RNA) where: Base-Base interactions energy: -392.543 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.158 local terms energy: -144.764790 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -496.251815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.251815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.515856 (E_RNA) where: Base-Base interactions energy: -369.381 where: short stacking energy: -139.008 Base-Backbone interact. energy: -0.004 local terms energy: -127.261969 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -441.300687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.300687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.397250 (E_RNA) where: Base-Base interactions energy: -340.065 where: short stacking energy: -123.445 Base-Backbone interact. energy: 2.212 local terms energy: -104.544640 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -440.779016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.779016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.896164 (E_RNA) where: Base-Base interactions energy: -345.175 where: short stacking energy: -131.352 Base-Backbone interact. energy: -0.910 local terms energy: -103.811095 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 9.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -422.179630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.179630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.017648 (E_RNA) where: Base-Base interactions energy: -304.063 where: short stacking energy: -122.536 Base-Backbone interact. energy: -0.084 local terms energy: -126.545781 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 7.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -589.835086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.835086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.320648 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.081 local terms energy: -176.915636 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -579.164260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.164260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.277212 (E_RNA) where: Base-Base interactions energy: -414.697 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.000 local terms energy: -164.579504 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -50.044 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: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -563.672884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.672884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.064332 (E_RNA) where: Base-Base interactions energy: -407.844 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.002 local terms energy: -157.116129 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -549.501868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.501868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.744666 (E_RNA) where: Base-Base interactions energy: -400.177 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.001 local terms energy: -149.907718 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -515.953809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.953809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.831653 (E_RNA) where: Base-Base interactions energy: -371.777 where: short stacking energy: -144.858 Base-Backbone interact. energy: 0.485 local terms energy: -145.539698 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -538.382303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.382303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.945784 (E_RNA) where: Base-Base interactions energy: -394.453 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.005 local terms energy: -144.487656 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -43.818 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: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -490.902695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.902695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.254210 (E_RNA) where: Base-Base interactions energy: -361.077 where: short stacking energy: -138.619 Base-Backbone interact. energy: 0.452 local terms energy: -132.440731 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -468.495774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.495774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.769984 (E_RNA) where: Base-Base interactions energy: -348.668 where: short stacking energy: -124.324 Base-Backbone interact. energy: -1.018 local terms energy: -121.441607 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -424.483745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.483745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.592397 (E_RNA) where: Base-Base interactions energy: -306.469 where: short stacking energy: -115.051 Base-Backbone interact. energy: -0.028 local terms energy: -122.095016 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -418.944642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.944642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.186797 (E_RNA) where: Base-Base interactions energy: -310.628 where: short stacking energy: -115.722 Base-Backbone interact. energy: 2.077 local terms energy: -116.636085 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -584.133606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.133606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.493946 (E_RNA) where: Base-Base interactions energy: -419.973 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.259 local terms energy: -164.261995 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -47.981 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -576.310722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.310722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.816394 (E_RNA) where: Base-Base interactions energy: -411.526 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.212 local terms energy: -165.077445 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -558.692202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.692202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.907243 (E_RNA) where: Base-Base interactions energy: -408.102 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.008 local terms energy: -151.369888 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -551.396914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.396914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.502243 (E_RNA) where: Base-Base interactions energy: -410.054 where: short stacking energy: -164.577 Base-Backbone interact. energy: 0.091 local terms energy: -141.539170 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -550.045546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.045546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.239698 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.044 local terms energy: -153.756492 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -44.539 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -504.466668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.466668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.576650 (E_RNA) where: Base-Base interactions energy: -371.089 where: short stacking energy: -135.366 Base-Backbone interact. energy: 0.802 local terms energy: -134.289580 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -489.841345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.841345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.720998 (E_RNA) where: Base-Base interactions energy: -364.302 where: short stacking energy: -137.030 Base-Backbone interact. energy: 2.081 local terms energy: -128.499524 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -463.662053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.662053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.727354 (E_RNA) where: Base-Base interactions energy: -341.670 where: short stacking energy: -127.228 Base-Backbone interact. energy: -0.183 local terms energy: -125.301036 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -414.260583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.260583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.640281 (E_RNA) where: Base-Base interactions energy: -299.020 where: short stacking energy: -112.761 Base-Backbone interact. energy: -1.249 local terms energy: -122.371477 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 8.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -417.272892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.272892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.828373 (E_RNA) where: Base-Base interactions energy: -310.689 where: short stacking energy: -120.532 Base-Backbone interact. energy: -1.005 local terms energy: -110.133910 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -579.259441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.259441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.422977 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.027 local terms energy: -166.042657 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -50.191 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: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -569.334010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.334010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.447462 (E_RNA) where: Base-Base interactions energy: -408.744 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.217 local terms energy: -160.486351 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.596 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: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -557.387056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.387056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.472179 (E_RNA) where: Base-Base interactions energy: -412.028 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.012 local terms energy: -145.432711 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -47.031 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -555.450640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.450640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.761722 (E_RNA) where: Base-Base interactions energy: -403.209 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.001 local terms energy: -152.551300 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -559.097737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.097737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.302450 (E_RNA) where: Base-Base interactions energy: -409.768 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.002 local terms energy: -149.532803 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -44.608 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: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -492.882079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.882079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.541424 (E_RNA) where: Base-Base interactions energy: -354.805 where: short stacking energy: -134.424 Base-Backbone interact. energy: -0.406 local terms energy: -138.330356 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -499.383854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.383854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.227771 (E_RNA) where: Base-Base interactions energy: -370.487 where: short stacking energy: -145.886 Base-Backbone interact. energy: 0.907 local terms energy: -130.647891 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -39.746 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: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -414.471917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.471917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.625546 (E_RNA) where: Base-Base interactions energy: -295.691 where: short stacking energy: -110.582 Base-Backbone interact. energy: -1.302 local terms energy: -126.632878 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -469.103695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.103695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.636914 (E_RNA) where: Base-Base interactions energy: -339.655 where: short stacking energy: -118.471 Base-Backbone interact. energy: -0.038 local terms energy: -130.131072 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -415.699900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.699900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.720587 (E_RNA) where: Base-Base interactions energy: -304.350 where: short stacking energy: -112.086 Base-Backbone interact. energy: 0.618 local terms energy: -116.988916 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -579.437826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.437826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.651209 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -162.702 Base-Backbone interact. energy: 0.182 local terms energy: -165.328004 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -52.261 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -575.822365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.822365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.910667 (E_RNA) where: Base-Base interactions energy: -416.506 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.061 local terms energy: -160.425179 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -551.948294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.948294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.188943 (E_RNA) where: Base-Base interactions energy: -404.722 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.030 local terms energy: -147.436589 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -48.047 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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -553.159611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.159611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396768 (E_RNA) where: Base-Base interactions energy: -403.435 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.005 local terms energy: -149.957171 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -48.426 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -553.129842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.129842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.591705 (E_RNA) where: Base-Base interactions energy: -406.558 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.291 local terms energy: -146.743228 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -498.825087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.825087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.052694 (E_RNA) where: Base-Base interactions energy: -368.757 where: short stacking energy: -140.280 Base-Backbone interact. energy: -0.868 local terms energy: -129.427201 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -434.824099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.824099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.886104 (E_RNA) where: Base-Base interactions energy: -309.537 where: short stacking energy: -122.403 Base-Backbone interact. energy: -0.021 local terms energy: -131.705364 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 6.062 (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: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -483.745508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.745508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.030623 (E_RNA) where: Base-Base interactions energy: -362.565 where: short stacking energy: -137.069 Base-Backbone interact. energy: 1.929 local terms energy: -123.393842 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -33.897 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: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -433.060244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.060244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.500848 (E_RNA) where: Base-Base interactions energy: -311.648 where: short stacking energy: -115.638 Base-Backbone interact. energy: -0.097 local terms energy: -123.756651 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 2.441 (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: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -445.102621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.102621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.357900 (E_RNA) where: Base-Base interactions energy: -333.760 where: short stacking energy: -121.560 Base-Backbone interact. energy: 3.285 local terms energy: -115.882862 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -34.466 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: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -591.480449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.480449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.649015 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.001 local terms energy: -169.021484 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -568.830933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.830933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.039424 (E_RNA) where: Base-Base interactions energy: -417.373 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.282 local terms energy: -152.917892 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -552.081152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.081152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.390953 (E_RNA) where: Base-Base interactions energy: -398.524 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.017 local terms energy: -156.854298 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -554.786783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.786783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.049276 (E_RNA) where: Base-Base interactions energy: -407.607 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.001 local terms energy: -147.441335 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -48.397 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: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -552.857212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.857212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.212229 (E_RNA) where: Base-Base interactions energy: -402.894 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.011 local terms energy: -150.308026 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -490.947485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.947485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.417333 (E_RNA) where: Base-Base interactions energy: -363.699 where: short stacking energy: -137.338 Base-Backbone interact. energy: -0.797 local terms energy: -126.921074 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -32.415 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: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -435.286654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.286654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.500406 (E_RNA) where: Base-Base interactions energy: -312.055 where: short stacking energy: -127.003 Base-Backbone interact. energy: -0.715 local terms energy: -129.730941 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -477.361024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.361024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.984582 (E_RNA) where: Base-Base interactions energy: -358.154 where: short stacking energy: -133.048 Base-Backbone interact. energy: 0.070 local terms energy: -119.900450 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -30.939 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: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -433.486907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.486907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.315366 (E_RNA) where: Base-Base interactions energy: -315.938 where: short stacking energy: -114.457 Base-Backbone interact. energy: 2.202 local terms energy: -125.579686 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -422.727154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.727154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.138338 (E_RNA) where: Base-Base interactions energy: -318.478 where: short stacking energy: -116.628 Base-Backbone interact. energy: -0.330 local terms energy: -110.330022 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -565.435162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.435162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.584992 (E_RNA) where: Base-Base interactions energy: -410.895 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.281 local terms energy: -155.391097 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -566.545326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.545326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.684447 (E_RNA) where: Base-Base interactions energy: -404.733 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.039 local terms energy: -161.912270 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -564.990497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.990497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.545470 (E_RNA) where: Base-Base interactions energy: -400.353 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.006 local terms energy: -166.262031 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -548.601672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.601672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.889923 (E_RNA) where: Base-Base interactions energy: -401.134 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.021 local terms energy: -147.734922 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -546.697787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.697787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.311992 (E_RNA) where: Base-Base interactions energy: -391.253 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.179 local terms energy: -155.879507 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -47.645 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: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -508.926827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.926827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.604686 (E_RNA) where: Base-Base interactions energy: -371.587 where: short stacking energy: -136.404 Base-Backbone interact. energy: -0.050 local terms energy: -138.968180 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 1.678 (S_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: 68 Temperature: 1.200000 Total energy: -497.136310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.136310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.314941 (E_RNA) where: Base-Base interactions energy: -364.928 where: short stacking energy: -137.233 Base-Backbone interact. energy: 0.533 local terms energy: -132.919792 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -37.784 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: 68 Temperature: 1.250000 Total energy: -427.313892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.313892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.746080 (E_RNA) where: Base-Base interactions energy: -312.630 where: short stacking energy: -110.466 Base-Backbone interact. energy: 2.745 local terms energy: -127.426789 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.566 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -444.037841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.037841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.344540 (E_RNA) where: Base-Base interactions energy: -335.767 where: short stacking energy: -128.362 Base-Backbone interact. energy: 1.314 local terms energy: -111.890840 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 2.307 (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: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -437.391036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.391036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.913279 (E_RNA) where: Base-Base interactions energy: -319.484 where: short stacking energy: -118.132 Base-Backbone interact. energy: 3.128 local terms energy: -124.557716 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -565.601891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.601891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.724996 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.178 local terms energy: -162.972295 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -572.238942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.238942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.457715 (E_RNA) where: Base-Base interactions energy: -411.520 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.006 local terms energy: -160.931947 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -564.718180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.718180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.293830 (E_RNA) where: Base-Base interactions energy: -405.612 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.047 local terms energy: -161.831772 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -546.558019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.558019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.900328 (E_RNA) where: Base-Base interactions energy: -400.699 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.104 local terms energy: -146.098173 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -551.629261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.629261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.683555 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -160.228 Base-Backbone interact. energy: -1.076 local terms energy: -143.547446 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -497.596510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.596510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.130944 (E_RNA) where: Base-Base interactions energy: -363.712 where: short stacking energy: -135.473 Base-Backbone interact. energy: 1.946 local terms energy: -136.364798 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -492.220539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.220539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.616332 (E_RNA) where: Base-Base interactions energy: -369.362 where: short stacking energy: -136.298 Base-Backbone interact. energy: -1.576 local terms energy: -121.678370 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -466.092436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.092436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.393340 (E_RNA) where: Base-Base interactions energy: -331.408 where: short stacking energy: -118.136 Base-Backbone interact. energy: 0.725 local terms energy: -135.709563 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -30.666 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: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -423.752809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.752809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.950355 (E_RNA) where: Base-Base interactions energy: -305.668 where: short stacking energy: -115.982 Base-Backbone interact. energy: -0.894 local terms energy: -130.569556 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 13.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -443.281629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.281629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.673557 (E_RNA) where: Base-Base interactions energy: -322.983 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.133 local terms energy: -124.557801 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -579.570522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.570522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.780527 (E_RNA) where: Base-Base interactions energy: -406.071 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.000 local terms energy: -174.156187 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -578.394998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.394998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.838534 (E_RNA) where: Base-Base interactions energy: -419.776 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.172 local terms energy: -160.242508 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -567.551582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.551582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.668159 (E_RNA) where: Base-Base interactions energy: -414.169 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.003 local terms energy: -155.447773 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -554.751581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.751581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.894813 (E_RNA) where: Base-Base interactions energy: -410.904 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.005 local terms energy: -144.904281 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -542.368177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.368177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.010530 (E_RNA) where: Base-Base interactions energy: -401.720 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.002 local terms energy: -141.288608 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -511.734445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.734445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.078577 (E_RNA) where: Base-Base interactions energy: -382.185 where: short stacking energy: -141.640 Base-Backbone interact. energy: 2.564 local terms energy: -132.457491 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -489.318366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.318366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.046955 (E_RNA) where: Base-Base interactions energy: -351.929 where: short stacking energy: -126.173 Base-Backbone interact. energy: -0.432 local terms energy: -137.685885 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -458.873923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.873923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.840059 (E_RNA) where: Base-Base interactions energy: -333.781 where: short stacking energy: -129.905 Base-Backbone interact. energy: -0.270 local terms energy: -126.789579 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -440.086897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.086897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.131359 (E_RNA) where: Base-Base interactions energy: -312.000 where: short stacking energy: -115.491 Base-Backbone interact. energy: 0.996 local terms energy: -133.127433 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -392.358095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.358095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.828364 (E_RNA) where: Base-Base interactions energy: -297.989 where: short stacking energy: -120.501 Base-Backbone interact. energy: 0.866 local terms energy: -112.746007 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 14.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -580.746113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.746113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.047827 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.138 local terms energy: -166.054845 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -576.330101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349862 (E_RNA) where: Base-Base interactions energy: -424.139 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.001 local terms energy: -152.578139 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -561.669188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.669188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.815207 (E_RNA) where: Base-Base interactions energy: -410.646 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.253 local terms energy: -150.944235 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -546.214194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.214194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.323750 (E_RNA) where: Base-Base interactions energy: -398.129 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.044 local terms energy: -148.150710 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -43.471 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: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -546.915758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.915758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.373224 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.491 local terms energy: -160.897092 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -45.575 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: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -515.593829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.593829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.666911 (E_RNA) where: Base-Base interactions energy: -376.745 where: short stacking energy: -138.180 Base-Backbone interact. energy: -0.816 local terms energy: -138.105642 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -468.729396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.729396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.391915 (E_RNA) where: Base-Base interactions energy: -339.635 where: short stacking energy: -128.571 Base-Backbone interact. energy: 0.035 local terms energy: -129.792374 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -33.154 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: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -456.353518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.353518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.892983 (E_RNA) where: Base-Base interactions energy: -329.556 where: short stacking energy: -124.845 Base-Backbone interact. energy: 2.440 local terms energy: -133.776349 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -427.423946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.423946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.807227 (E_RNA) where: Base-Base interactions energy: -312.812 where: short stacking energy: -119.067 Base-Backbone interact. energy: 0.129 local terms energy: -120.124460 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -405.866201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.866201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.886862 (E_RNA) where: Base-Base interactions energy: -285.678 where: short stacking energy: -108.084 Base-Backbone interact. energy: -0.606 local terms energy: -130.254762 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 10.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -577.676017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.676017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.946518 (E_RNA) where: Base-Base interactions energy: -411.648 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.004 local terms energy: -166.294788 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -568.642123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.642123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.216020 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.275 local terms energy: -159.266989 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -47.554 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: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -565.137092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.137092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.400819 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.002 local terms energy: -154.377746 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -552.016302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.016302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.167863 (E_RNA) where: Base-Base interactions energy: -398.440 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.241 local terms energy: -153.486984 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -46.171 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: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -517.236088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.236088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.706147 (E_RNA) where: Base-Base interactions energy: -375.514 where: short stacking energy: -143.580 Base-Backbone interact. energy: 0.189 local terms energy: -142.381050 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -546.407663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.407663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.558394 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.105 local terms energy: -157.565945 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -43.882 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: 72 Temperature: 1.200000 Total energy: -484.930406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.930406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.181850 (E_RNA) where: Base-Base interactions energy: -346.674 where: short stacking energy: -129.412 Base-Backbone interact. energy: 0.945 local terms energy: -140.452231 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 1.251 (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: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -451.476259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.476259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.869899 (E_RNA) where: Base-Base interactions energy: -331.666 where: short stacking energy: -123.944 Base-Backbone interact. energy: 0.240 local terms energy: -121.443669 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -412.733240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.733240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.162788 (E_RNA) where: Base-Base interactions energy: -299.042 where: short stacking energy: -108.758 Base-Backbone interact. energy: -1.444 local terms energy: -116.676365 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -440.583278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.583278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.320789 (E_RNA) where: Base-Base interactions energy: -332.712 where: short stacking energy: -132.594 Base-Backbone interact. energy: -0.424 local terms energy: -116.185590 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -587.356043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.356043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425182 (E_RNA) where: Base-Base interactions energy: -416.961 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.041 local terms energy: -172.122244 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -578.761426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.761426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106920 (E_RNA) where: Base-Base interactions energy: -423.339 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.002 local terms energy: -155.766156 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -572.317224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.317224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.621359 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.004 local terms energy: -158.773140 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -47.722 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -523.576454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.576454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.114496 (E_RNA) where: Base-Base interactions energy: -390.724 where: short stacking energy: -151.396 Base-Backbone interact. energy: 3.649 local terms energy: -137.039357 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -553.182557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.182557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.503109 (E_RNA) where: Base-Base interactions energy: -401.578 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.042 local terms energy: -151.883727 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -42.962 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: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -534.705589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.705589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.710103 (E_RNA) where: Base-Base interactions energy: -393.326 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.007 local terms energy: -141.393272 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.005 (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: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -491.609915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.609915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.205056 (E_RNA) where: Base-Base interactions energy: -374.109 where: short stacking energy: -141.365 Base-Backbone interact. energy: -0.127 local terms energy: -117.968951 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -451.595043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.595043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.932622 (E_RNA) where: Base-Base interactions energy: -314.937 where: short stacking energy: -124.328 Base-Backbone interact. energy: -0.350 local terms energy: -138.645439 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -403.961135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.961135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.481639 (E_RNA) where: Base-Base interactions energy: -299.839 where: short stacking energy: -118.389 Base-Backbone interact. energy: 0.980 local terms energy: -114.149858 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 8.521 (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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -438.636487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.636487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.712111 (E_RNA) where: Base-Base interactions energy: -322.586 where: short stacking energy: -119.085 Base-Backbone interact. energy: -0.548 local terms energy: -119.577914 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -584.343737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.343737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.525810 (E_RNA) where: Base-Base interactions energy: -421.170 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.047 local terms energy: -163.471851 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -576.637270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.637270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.950758 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.314 local terms energy: -163.596728 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.313 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: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -567.103363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.103363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.313510 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.274 local terms energy: -147.213345 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -528.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.927705 (E_RNA) where: Base-Base interactions energy: -385.274 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.299 local terms energy: -143.355004 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -40.287 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: 74 Temperature: 1.100000 Total energy: -549.082997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.082997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.251042 (E_RNA) where: Base-Base interactions energy: -406.061 where: short stacking energy: -157.282 Base-Backbone interact. energy: -0.001 local terms energy: -143.188805 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -549.008272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.008272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.196853 (E_RNA) where: Base-Base interactions energy: -397.675 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.002 local terms energy: -151.519309 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -503.440766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.440766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.624874 (E_RNA) where: Base-Base interactions energy: -376.800 where: short stacking energy: -143.008 Base-Backbone interact. energy: 5.960 local terms energy: -132.784945 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -464.211278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.211278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.240671 (E_RNA) where: Base-Base interactions energy: -350.360 where: short stacking energy: -127.657 Base-Backbone interact. energy: 0.972 local terms energy: -119.852719 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -416.705118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.705118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.244926 (E_RNA) where: Base-Base interactions energy: -305.741 where: short stacking energy: -114.196 Base-Backbone interact. energy: -1.255 local terms energy: -117.248844 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -367.994541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.994541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.398521 (E_RNA) where: Base-Base interactions energy: -262.222 where: short stacking energy: -97.657 Base-Backbone interact. energy: 0.567 local terms energy: -113.742883 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 7.404 (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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -588.517324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.517324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636791 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.001 local terms energy: -163.247456 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -49.486 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: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -581.222243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.222243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.517299 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.002 local terms energy: -168.353478 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -564.300452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.300452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.544897 (E_RNA) where: Base-Base interactions energy: -403.847 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.155 local terms energy: -160.542676 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -555.801456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.801456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.911049 (E_RNA) where: Base-Base interactions energy: -410.850 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.078 local terms energy: -144.982561 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -44.454 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: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -506.798264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.798264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.526255 (E_RNA) where: Base-Base interactions energy: -374.165 where: short stacking energy: -144.345 Base-Backbone interact. energy: -0.749 local terms energy: -132.611824 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -500.080824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.080824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.450967 (E_RNA) where: Base-Base interactions energy: -369.547 where: short stacking energy: -140.401 Base-Backbone interact. energy: -0.562 local terms energy: -130.342453 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -39.790 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: 75 Temperature: 1.200000 Total energy: -540.381076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.381076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.083409 (E_RNA) where: Base-Base interactions energy: -396.062 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.675 local terms energy: -144.347160 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -46.351 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: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -458.882189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.882189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.671145 (E_RNA) where: Base-Base interactions energy: -343.827 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.863 local terms energy: -116.980686 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -417.323537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.323537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.910102 (E_RNA) where: Base-Base interactions energy: -311.412 where: short stacking energy: -120.378 Base-Backbone interact. energy: -0.481 local terms energy: -112.017263 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -423.961331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.961331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.898863 (E_RNA) where: Base-Base interactions energy: -308.465 where: short stacking energy: -112.451 Base-Backbone interact. energy: 1.904 local terms energy: -122.968956 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -579.845634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.845634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.943089 (E_RNA) where: Base-Base interactions energy: -425.347 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.006 local terms energy: -154.590184 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -572.483412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.483412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.076547 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.650 local terms energy: -155.539917 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -570.189425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.189425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.636137 (E_RNA) where: Base-Base interactions energy: -407.846 where: short stacking energy: -171.641 Base-Backbone interact. energy: -0.906 local terms energy: -161.884195 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -51.253 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: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -552.871029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.871029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.046653 (E_RNA) where: Base-Base interactions energy: -401.809 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.126 local terms energy: -151.111589 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -515.896018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.896018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.377140 (E_RNA) where: Base-Base interactions energy: -384.157 where: short stacking energy: -146.439 Base-Backbone interact. energy: -0.672 local terms energy: -131.547618 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -35.526 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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -492.760758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.760758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.053215 (E_RNA) where: Base-Base interactions energy: -368.447 where: short stacking energy: -138.577 Base-Backbone interact. energy: 2.056 local terms energy: -126.662833 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -37.456 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -539.548579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.548579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.910653 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.158 local terms energy: -139.251127 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -452.821059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.821059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.888035 (E_RNA) where: Base-Base interactions energy: -334.188 where: short stacking energy: -121.552 Base-Backbone interact. energy: 2.064 local terms energy: -123.764112 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 3.067 (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: 76 Temperature: 1.300000 Total energy: -446.986882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.986882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.566181 (E_RNA) where: Base-Base interactions energy: -336.100 where: short stacking energy: -117.012 Base-Backbone interact. energy: -0.411 local terms energy: -115.055359 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -412.278124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.278124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.705685 (E_RNA) where: Base-Base interactions energy: -299.896 where: short stacking energy: -110.436 Base-Backbone interact. energy: -0.093 local terms energy: -120.717334 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -584.776137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.776137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.923128 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.125 local terms energy: -167.581689 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -50.725 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: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -573.135789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.135789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.749055 (E_RNA) where: Base-Base interactions energy: -413.938 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.004 local terms energy: -159.807057 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -559.106294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.106294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.491019 (E_RNA) where: Base-Base interactions energy: -410.615 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.364 local terms energy: -148.512021 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -46.631 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -551.675601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.675601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.820253 (E_RNA) where: Base-Base interactions energy: -402.292 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.430 local terms energy: -149.427266 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -515.397857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.397857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.781266 (E_RNA) where: Base-Base interactions energy: -369.478 where: short stacking energy: -136.811 Base-Backbone interact. energy: -0.766 local terms energy: -145.537346 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -544.800555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.800555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.340394 (E_RNA) where: Base-Base interactions energy: -385.645 where: short stacking energy: -150.625 Base-Backbone interact. energy: -0.590 local terms energy: -159.104996 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -485.596994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.596994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.975841 (E_RNA) where: Base-Base interactions energy: -357.811 where: short stacking energy: -126.017 Base-Backbone interact. energy: -0.037 local terms energy: -128.127896 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -439.494894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.494894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.691479 (E_RNA) where: Base-Base interactions energy: -336.157 where: short stacking energy: -130.552 Base-Backbone interact. energy: -0.145 local terms energy: -110.389263 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -435.387334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.387334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.335852 (E_RNA) where: Base-Base interactions energy: -334.973 where: short stacking energy: -124.210 Base-Backbone interact. energy: 0.652 local terms energy: -105.015796 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 3.949 (S_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: 77 Temperature: 1.350000 Total energy: -400.238154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.238154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.660358 (E_RNA) where: Base-Base interactions energy: -296.243 where: short stacking energy: -112.762 Base-Backbone interact. energy: -0.462 local terms energy: -114.954622 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -30.455 Dist. restrs. and SS energy: 11.422 (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: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -584.958144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.958144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.224590 (E_RNA) where: Base-Base interactions energy: -405.124 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.000 local terms energy: -180.100082 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -49.126 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: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -577.790939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.790939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232327 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -167.141 Base-Backbone interact. energy: 0.369 local terms energy: -157.332713 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -48.349 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: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -556.495409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.495409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.794212 (E_RNA) where: Base-Base interactions energy: -403.148 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.058 local terms energy: -153.643458 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -556.271015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.271015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.518401 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.003 local terms energy: -152.736436 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -550.293276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.293276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.448429 (E_RNA) where: Base-Base interactions energy: -400.228 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.045 local terms energy: -150.175740 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -508.835861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.835861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.712600 (E_RNA) where: Base-Base interactions energy: -362.140 where: short stacking energy: -137.027 Base-Backbone interact. energy: 0.931 local terms energy: -148.503750 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -499.737369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.737369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.810945 (E_RNA) where: Base-Base interactions energy: -379.480 where: short stacking energy: -142.203 Base-Backbone interact. energy: 0.273 local terms energy: -121.604709 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -39.900 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: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -473.885416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.885416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.488184 (E_RNA) where: Base-Base interactions energy: -350.538 where: short stacking energy: -131.854 Base-Backbone interact. energy: 1.039 local terms energy: -126.989467 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -444.618667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.618667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.965990 (E_RNA) where: Base-Base interactions energy: -325.003 where: short stacking energy: -119.495 Base-Backbone interact. energy: -0.823 local terms energy: -123.140479 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -446.164752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.164752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.833728 (E_RNA) where: Base-Base interactions energy: -338.355 where: short stacking energy: -122.166 Base-Backbone interact. energy: 2.741 local terms energy: -111.219615 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -35.260 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: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -579.165655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.165655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.378384 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.001 local terms energy: -166.398650 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.849 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -568.989699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.989699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363771 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.043 local terms energy: -157.958354 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -50.209 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: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -577.336897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.336897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.512521 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.255 local terms energy: -156.430862 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -48.377 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: 79 Temperature: 1.050000 Total energy: -558.544945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.544945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.732155 (E_RNA) where: Base-Base interactions energy: -404.876 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.229 local terms energy: -153.627077 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -549.341822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.341822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.781939 (E_RNA) where: Base-Base interactions energy: -405.585 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.032 local terms energy: -144.655104 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -501.151204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.151204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.615886 (E_RNA) where: Base-Base interactions energy: -360.485 where: short stacking energy: -125.075 Base-Backbone interact. energy: 1.613 local terms energy: -142.743521 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -488.689991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.689991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.634669 (E_RNA) where: Base-Base interactions energy: -363.519 where: short stacking energy: -145.729 Base-Backbone interact. energy: -1.572 local terms energy: -124.543274 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -447.269804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.269804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.182255 (E_RNA) where: Base-Base interactions energy: -332.750 where: short stacking energy: -120.175 Base-Backbone interact. energy: -1.057 local terms energy: -119.375537 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -435.656463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.656463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.357843 (E_RNA) where: Base-Base interactions energy: -312.948 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.855 local terms energy: -127.554822 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -444.242787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.242787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.771915 (E_RNA) where: Base-Base interactions energy: -324.141 where: short stacking energy: -116.111 Base-Backbone interact. energy: 0.022 local terms energy: -120.652938 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -568.170816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.170816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.257911 (E_RNA) where: Base-Base interactions energy: -414.924 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.001 local terms energy: -153.332422 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -575.186727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.186727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.489192 (E_RNA) where: Base-Base interactions energy: -416.832 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.046 local terms energy: -158.694930 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -576.076436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.076436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.428740 (E_RNA) where: Base-Base interactions energy: -409.569 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.854 local terms energy: -166.005949 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -571.308220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.885738 (E_RNA) where: Base-Base interactions energy: -412.173 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.008 local terms energy: -159.704518 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -47.779 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: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -548.919241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.919241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.001033 (E_RNA) where: Base-Base interactions energy: -395.989 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.160 local terms energy: -152.851754 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -49.794 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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -510.612640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.612640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.894827 (E_RNA) where: Base-Base interactions energy: -380.998 where: short stacking energy: -147.714 Base-Backbone interact. energy: 1.054 local terms energy: -130.950886 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -467.924835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.924835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.232083 (E_RNA) where: Base-Base interactions energy: -344.732 where: short stacking energy: -136.139 Base-Backbone interact. energy: -0.619 local terms energy: -126.880457 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -461.774901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.774901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.071462 (E_RNA) where: Base-Base interactions energy: -327.077 where: short stacking energy: -122.229 Base-Backbone interact. energy: 0.231 local terms energy: -137.224780 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -447.501680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.501680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.619066 (E_RNA) where: Base-Base interactions energy: -325.604 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.577 local terms energy: -126.902134 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -441.489590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.489590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.070339 (E_RNA) where: Base-Base interactions energy: -320.069 where: short stacking energy: -113.942 Base-Backbone interact. energy: -1.068 local terms energy: -125.934190 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -581.905366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.250268 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.167 local terms energy: -162.046333 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -48.578 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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -575.201888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.201888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.398575 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.001 local terms energy: -161.128554 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -560.270342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.270342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.815020 (E_RNA) where: Base-Base interactions energy: -403.349 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.005 local terms energy: -157.461037 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -44.241 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: 81 Temperature: 1.050000 Total energy: -563.957681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.957681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.399739 (E_RNA) where: Base-Base interactions energy: -405.991 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.111 local terms energy: -158.298361 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -44.485 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -551.480968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.480968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.616625 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -158.824 Base-Backbone interact. energy: 1.214 local terms energy: -147.745489 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -509.149370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.149370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.259250 (E_RNA) where: Base-Base interactions energy: -372.179 where: short stacking energy: -140.679 Base-Backbone interact. energy: 2.038 local terms energy: -139.118501 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -459.812521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.812521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.817131 (E_RNA) where: Base-Base interactions energy: -343.104 where: short stacking energy: -125.461 Base-Backbone interact. energy: -0.395 local terms energy: -120.317745 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -479.583336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.583336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.597028 (E_RNA) where: Base-Base interactions energy: -344.048 where: short stacking energy: -133.194 Base-Backbone interact. energy: 1.853 local terms energy: -138.401763 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -36.613 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: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -441.357149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.357149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.464989 (E_RNA) where: Base-Base interactions energy: -331.405 where: short stacking energy: -120.691 Base-Backbone interact. energy: -0.118 local terms energy: -121.516770 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -457.538992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.538992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.533952 (E_RNA) where: Base-Base interactions energy: -331.839 where: short stacking energy: -122.679 Base-Backbone interact. energy: 1.992 local terms energy: -128.687335 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -580.096793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.096793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142049 (E_RNA) where: Base-Base interactions energy: -416.870 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.075 local terms energy: -163.196355 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -578.835016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.835016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.305044 (E_RNA) where: Base-Base interactions energy: -408.699 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.001 local terms energy: -170.605079 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -560.681964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.681964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.967711 (E_RNA) where: Base-Base interactions energy: -395.884 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.280 local terms energy: -164.803400 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -565.555092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.555092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.803285 (E_RNA) where: Base-Base interactions energy: -409.746 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.216 local terms energy: -156.415571 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -554.257396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.257396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.515343 (E_RNA) where: Base-Base interactions energy: -400.123 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.168 local terms energy: -154.224571 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -503.299609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.299609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.794012 (E_RNA) where: Base-Base interactions energy: -375.822 where: short stacking energy: -138.431 Base-Backbone interact. energy: 0.661 local terms energy: -128.632488 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.481 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: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -488.446173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.446173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.799959 (E_RNA) where: Base-Base interactions energy: -353.151 where: short stacking energy: -136.312 Base-Backbone interact. energy: -1.114 local terms energy: -135.534414 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -455.003432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.003432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.252445 (E_RNA) where: Base-Base interactions energy: -332.130 where: short stacking energy: -114.349 Base-Backbone interact. energy: -0.104 local terms energy: -124.633193 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -443.970532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.970532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.588925 (E_RNA) where: Base-Base interactions energy: -317.437 where: short stacking energy: -113.781 Base-Backbone interact. energy: -1.047 local terms energy: -126.105369 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -28.988 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: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -460.998434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.998434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.969541 (E_RNA) where: Base-Base interactions energy: -338.951 where: short stacking energy: -128.763 Base-Backbone interact. energy: -0.510 local terms energy: -127.508714 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -588.757050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.757050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.021341 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.089 local terms energy: -168.982576 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -51.888 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: 83 Temperature: 0.950000 Total energy: -567.090129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.090129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.195451 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.219 local terms energy: -146.312423 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -560.253122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.253122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509444 (E_RNA) where: Base-Base interactions energy: -404.566 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.004 local terms energy: -155.939032 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -552.744825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.744825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.037500 (E_RNA) where: Base-Base interactions energy: -401.976 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.031 local terms energy: -151.030325 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -45.290 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: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -558.713049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.713049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.944098 (E_RNA) where: Base-Base interactions energy: -403.971 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.632 local terms energy: -154.442187 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -483.308724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.308724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.584686 (E_RNA) where: Base-Base interactions energy: -362.820 where: short stacking energy: -131.939 Base-Backbone interact. energy: -0.144 local terms energy: -120.620972 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -30.108 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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -500.083294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.083294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.637322 (E_RNA) where: Base-Base interactions energy: -375.112 where: short stacking energy: -133.476 Base-Backbone interact. energy: 0.853 local terms energy: -126.378259 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -34.701 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: 83 Temperature: 1.250000 Total energy: -476.858043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.858043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.775357 (E_RNA) where: Base-Base interactions energy: -344.441 where: short stacking energy: -129.738 Base-Backbone interact. energy: 0.075 local terms energy: -133.409193 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -443.762292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.762292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.799681 (E_RNA) where: Base-Base interactions energy: -326.717 where: short stacking energy: -125.638 Base-Backbone interact. energy: -1.045 local terms energy: -118.766110 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -456.196755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.196755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.495554 (E_RNA) where: Base-Base interactions energy: -333.748 where: short stacking energy: -128.645 Base-Backbone interact. energy: -0.663 local terms energy: -129.084649 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -578.467851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.467851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.891794 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.006 local terms energy: -162.403446 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -579.546042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.546042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.829436 (E_RNA) where: Base-Base interactions energy: -414.627 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.030 local terms energy: -165.172437 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -573.402378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.402378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.515567 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.021 local terms energy: -163.132345 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -558.627579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.627579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.693909 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.002 local terms energy: -142.799186 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -42.664 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: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -547.187370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.149504 (E_RNA) where: Base-Base interactions energy: -398.931 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.214 local terms energy: -149.005473 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -488.559762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.559762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.178958 (E_RNA) where: Base-Base interactions energy: -353.011 where: short stacking energy: -135.374 Base-Backbone interact. energy: -0.047 local terms energy: -136.120538 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -33.129 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: 84 Temperature: 1.200000 Total energy: -469.251075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.251075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.644176 (E_RNA) where: Base-Base interactions energy: -345.085 where: short stacking energy: -130.634 Base-Backbone interact. energy: -0.843 local terms energy: -124.716244 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -475.900005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.900005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.144452 (E_RNA) where: Base-Base interactions energy: -345.166 where: short stacking energy: -133.989 Base-Backbone interact. energy: -0.019 local terms energy: -132.959512 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -443.403068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.403068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.602255 (E_RNA) where: Base-Base interactions energy: -317.166 where: short stacking energy: -113.314 Base-Backbone interact. energy: -0.464 local terms energy: -129.381924 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -470.361895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.361895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.118480 (E_RNA) where: Base-Base interactions energy: -345.013 where: short stacking energy: -127.905 Base-Backbone interact. energy: 1.605 local terms energy: -128.940029 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -583.370348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.370348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.727147 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.044 local terms energy: -168.506883 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -579.044020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.353631 (E_RNA) where: Base-Base interactions energy: -412.683 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.241 local terms energy: -166.765532 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -566.293068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.293068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.509275 (E_RNA) where: Base-Base interactions energy: -413.356 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.212 local terms energy: -152.941529 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -47.353 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: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -563.358495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.358495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.865107 (E_RNA) where: Base-Base interactions energy: -408.636 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.016 local terms energy: -155.213219 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -46.772 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: 85 Temperature: 1.100000 Total energy: -538.756372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.756372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.942027 (E_RNA) where: Base-Base interactions energy: -391.951 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.019 local terms energy: -146.972789 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -472.841428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.841428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.086909 (E_RNA) where: Base-Base interactions energy: -335.670 where: short stacking energy: -132.992 Base-Backbone interact. energy: -1.128 local terms energy: -138.288745 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -493.607096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.607096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.137529 (E_RNA) where: Base-Base interactions energy: -362.036 where: short stacking energy: -137.921 Base-Backbone interact. energy: 1.609 local terms energy: -133.710409 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -39.188 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: 85 Temperature: 1.250000 Total energy: -476.567865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.567865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.859253 (E_RNA) where: Base-Base interactions energy: -360.742 where: short stacking energy: -137.515 Base-Backbone interact. energy: 2.519 local terms energy: -118.635424 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -35.330 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: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -421.172048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.172048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.785550 (E_RNA) where: Base-Base interactions energy: -313.399 where: short stacking energy: -115.231 Base-Backbone interact. energy: -1.417 local terms energy: -118.969854 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 12.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -450.048954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.048954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.690354 (E_RNA) where: Base-Base interactions energy: -332.509 where: short stacking energy: -129.904 Base-Backbone interact. energy: -0.362 local terms energy: -123.522778 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -582.003794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.003794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.046287 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.005 local terms energy: -164.040508 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -49.824 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: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -576.303445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.303445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.516404 (E_RNA) where: Base-Base interactions energy: -413.228 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.333 local terms energy: -163.625115 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -568.755647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.755647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.863160 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.048 local terms energy: -161.045016 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -556.283494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.283494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.935406 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.045 local terms energy: -160.090780 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -49.548 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -544.964783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.964783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.426314 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.041 local terms energy: -144.997643 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -484.346049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.346049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.551578 (E_RNA) where: Base-Base interactions energy: -355.304 where: short stacking energy: -132.087 Base-Backbone interact. energy: 2.283 local terms energy: -133.530499 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 2.206 (S_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: 86 Temperature: 1.200000 Total energy: -487.285249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.285249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.664896 (E_RNA) where: Base-Base interactions energy: -361.640 where: short stacking energy: -124.741 Base-Backbone interact. energy: -0.047 local terms energy: -125.977837 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -30.056 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: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -481.276239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.276239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.201322 (E_RNA) where: Base-Base interactions energy: -353.325 where: short stacking energy: -131.887 Base-Backbone interact. energy: 3.470 local terms energy: -132.346244 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -459.206728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.206728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.943520 (E_RNA) where: Base-Base interactions energy: -334.133 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.535 local terms energy: -125.275344 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -37.236 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: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -453.201345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.201345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.191123 (E_RNA) where: Base-Base interactions energy: -326.844 where: short stacking energy: -113.686 Base-Backbone interact. energy: -0.210 local terms energy: -130.136563 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 3.990 (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: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -580.522945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.522945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.002700 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.001 local terms energy: -163.557696 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -579.835880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.835880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.350846 (E_RNA) where: Base-Base interactions energy: -410.310 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.000 local terms energy: -170.040380 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -573.319702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.518589 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.014 local terms energy: -160.366367 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -563.045016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.045016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.179691 (E_RNA) where: Base-Base interactions energy: -407.322 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.001 local terms energy: -155.856634 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -549.395216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.395216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.809718 (E_RNA) where: Base-Base interactions energy: -399.853 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.419 local terms energy: -149.538377 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -489.483107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.483107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.984469 (E_RNA) where: Base-Base interactions energy: -357.164 where: short stacking energy: -135.533 Base-Backbone interact. energy: -0.006 local terms energy: -133.814099 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 1.501 (S_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: 87 Temperature: 1.200000 Total energy: -465.793581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.793581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.562266 (E_RNA) where: Base-Base interactions energy: -346.276 where: short stacking energy: -123.742 Base-Backbone interact. energy: -0.296 local terms energy: -119.990679 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -484.149396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.149396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.472573 (E_RNA) where: Base-Base interactions energy: -352.228 where: short stacking energy: -130.818 Base-Backbone interact. energy: -0.446 local terms energy: -131.798751 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -39.511 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: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -462.800783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.800783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.439593 (E_RNA) where: Base-Base interactions energy: -342.661 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.615 local terms energy: -121.163168 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -428.362773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.362773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.805174 (E_RNA) where: Base-Base interactions energy: -319.789 where: short stacking energy: -122.443 Base-Backbone interact. energy: -0.245 local terms energy: -119.770924 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 11.442 (S_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: 88 Temperature: 0.900000 Total energy: -588.872102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.872102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173420 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -177.802 Base-Backbone interact. energy: -0.283 local terms energy: -158.066473 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -575.875432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.875432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.146526 (E_RNA) where: Base-Base interactions energy: -413.851 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.211 local terms energy: -163.667154 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -573.546598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.702259 (E_RNA) where: Base-Base interactions energy: -418.831 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.132 local terms energy: -154.739138 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -560.206168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.206168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.427459 (E_RNA) where: Base-Base interactions energy: -412.315 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.046 local terms energy: -148.066302 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -567.871268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.871268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.316659 (E_RNA) where: Base-Base interactions energy: -409.526 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.041 local terms energy: -158.749030 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -48.206 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: 88 Temperature: 1.150000 Total energy: -510.040014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.040014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.564127 (E_RNA) where: Base-Base interactions energy: -375.952 where: short stacking energy: -142.009 Base-Backbone interact. energy: -0.072 local terms energy: -134.540072 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -512.746584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.746584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.962893 (E_RNA) where: Base-Base interactions energy: -378.830 where: short stacking energy: -140.794 Base-Backbone interact. energy: -0.294 local terms energy: -133.838655 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -450.690547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.690547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.715909 (E_RNA) where: Base-Base interactions energy: -337.301 where: short stacking energy: -124.588 Base-Backbone interact. energy: 1.314 local terms energy: -117.729575 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -473.800325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.800325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.694438 (E_RNA) where: Base-Base interactions energy: -360.466 where: short stacking energy: -141.664 Base-Backbone interact. energy: 2.631 local terms energy: -116.859806 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -35.219 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: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -427.308620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.308620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.020636 (E_RNA) where: Base-Base interactions energy: -326.644 where: short stacking energy: -119.661 Base-Backbone interact. energy: -0.967 local terms energy: -104.409583 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -584.838133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.838133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918613 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.004 local terms energy: -167.215558 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -579.662384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.662384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.814764 (E_RNA) where: Base-Base interactions energy: -414.693 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.005 local terms energy: -165.116395 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -555.570253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.570253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847078 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.123 local terms energy: -150.720683 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -559.998797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.998797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.503410 (E_RNA) where: Base-Base interactions energy: -402.144 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.214 local terms energy: -158.145975 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -548.319246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.319246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.371132 (E_RNA) where: Base-Base interactions energy: -396.757 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.036 local terms energy: -152.577819 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -515.738303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.738303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.973967 (E_RNA) where: Base-Base interactions energy: -376.562 where: short stacking energy: -142.239 Base-Backbone interact. energy: -0.370 local terms energy: -139.042552 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -43.386 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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -495.318728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.318728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.722336 (E_RNA) where: Base-Base interactions energy: -367.312 where: short stacking energy: -134.922 Base-Backbone interact. energy: 0.533 local terms energy: -129.800566 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -482.668928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.668928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.625223 (E_RNA) where: Base-Base interactions energy: -354.655 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.816 local terms energy: -128.154608 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.956 (S_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: 89 Temperature: 1.300000 Total energy: -463.153935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.153935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.657174 (E_RNA) where: Base-Base interactions energy: -343.227 where: short stacking energy: -119.208 Base-Backbone interact. energy: -0.117 local terms energy: -122.115386 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -382.843157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.843157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.034919 (E_RNA) where: Base-Base interactions energy: -287.381 where: short stacking energy: -109.235 Base-Backbone interact. energy: -1.527 local terms energy: -108.127280 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 14.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -578.343494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.343494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.498353 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.280 local terms energy: -158.880376 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -568.255141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.255141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.264977 (E_RNA) where: Base-Base interactions energy: -406.043 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.005 local terms energy: -162.396462 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -553.185135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.185135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.442504 (E_RNA) where: Base-Base interactions energy: -394.691 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.042 local terms energy: -158.709386 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -46.474 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: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -552.144044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.144044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.179584 (E_RNA) where: Base-Base interactions energy: -396.874 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.093 local terms energy: -155.211954 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -49.699 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: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -546.678198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.678198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.157807 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -158.520 Base-Backbone interact. energy: 1.936 local terms energy: -150.352237 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -47.179 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: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -531.682975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.682975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.000568 (E_RNA) where: Base-Base interactions energy: -377.490 where: short stacking energy: -149.936 Base-Backbone interact. energy: -0.784 local terms energy: -153.726510 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -43.703 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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -497.778013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.778013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.113319 (E_RNA) where: Base-Base interactions energy: -373.302 where: short stacking energy: -141.633 Base-Backbone interact. energy: 4.305 local terms energy: -129.116610 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -38.671 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: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -483.548957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.548957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.889304 (E_RNA) where: Base-Base interactions energy: -365.645 where: short stacking energy: -141.250 Base-Backbone interact. energy: -0.069 local terms energy: -118.175597 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -36.615 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: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -452.932863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.932863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.040707 (E_RNA) where: Base-Base interactions energy: -324.689 where: short stacking energy: -115.714 Base-Backbone interact. energy: -0.487 local terms energy: -129.864808 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -399.324508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.324508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.987346 (E_RNA) where: Base-Base interactions energy: -286.881 where: short stacking energy: -108.439 Base-Backbone interact. energy: -0.687 local terms energy: -124.419832 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 12.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -584.291710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.291710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.453500 (E_RNA) where: Base-Base interactions energy: -419.716 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.239 local terms energy: -164.498604 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -571.208442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.208442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.601042 (E_RNA) where: Base-Base interactions energy: -409.660 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.002 local terms energy: -161.939783 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.578 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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -557.437400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.437400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.873135 (E_RNA) where: Base-Base interactions energy: -412.010 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.001 local terms energy: -145.862653 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -46.202 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: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -569.562051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.562051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.671220 (E_RNA) where: Base-Base interactions energy: -409.655 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.296 local terms energy: -159.720342 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -545.499893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.836881 (E_RNA) where: Base-Base interactions energy: -392.522 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.001 local terms energy: -153.313943 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -46.014 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: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -518.831016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.831016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.050065 (E_RNA) where: Base-Base interactions energy: -373.345 where: short stacking energy: -131.266 Base-Backbone interact. energy: -0.860 local terms energy: -144.845459 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -501.688847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.688847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.843174 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -145.439 Base-Backbone interact. energy: 2.078 local terms energy: -135.350886 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -38.986 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: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -445.034531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.034531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.526418 (E_RNA) where: Base-Base interactions energy: -316.051 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.527 local terms energy: -130.948334 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -467.018706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.018706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.768703 (E_RNA) where: Base-Base interactions energy: -349.855 where: short stacking energy: -133.489 Base-Backbone interact. energy: 0.736 local terms energy: -118.649126 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -410.821987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.821987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.381779 (E_RNA) where: Base-Base interactions energy: -313.524 where: short stacking energy: -114.692 Base-Backbone interact. energy: -0.696 local terms energy: -114.161372 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 17.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -586.650198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.650198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.896577 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.744 local terms energy: -162.125940 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -580.633333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.633333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.250717 (E_RNA) where: Base-Base interactions energy: -417.049 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.002 local terms energy: -164.199725 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -49.056 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: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -561.967021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.967021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.369925 (E_RNA) where: Base-Base interactions energy: -409.269 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.002 local terms energy: -154.506589 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -543.202413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.202413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.601936 (E_RNA) where: Base-Base interactions energy: -393.491 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.205 local terms energy: -149.906053 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -46.668 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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -552.291784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.291784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.696681 (E_RNA) where: Base-Base interactions energy: -400.670 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.004 local terms energy: -152.022489 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.808 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: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -524.963854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.963854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.068106 (E_RNA) where: Base-Base interactions energy: -386.155 where: short stacking energy: -147.682 Base-Backbone interact. energy: 0.565 local terms energy: -139.478598 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -41.077 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: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -496.132483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.132483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.517417 (E_RNA) where: Base-Base interactions energy: -360.002 where: short stacking energy: -137.463 Base-Backbone interact. energy: 0.406 local terms energy: -136.921036 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -40.090 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: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -466.220158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.220158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.762119 (E_RNA) where: Base-Base interactions energy: -332.758 where: short stacking energy: -120.187 Base-Backbone interact. energy: 0.105 local terms energy: -135.108848 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -33.547 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -473.103762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.103762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.615889 (E_RNA) where: Base-Base interactions energy: -355.434 where: short stacking energy: -125.665 Base-Backbone interact. energy: 3.119 local terms energy: -121.300254 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -34.619 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: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -495.765282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.765282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.837401 (E_RNA) where: Base-Base interactions energy: -366.636 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.010 local terms energy: -130.191337 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -572.108506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.108506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.260552 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.005 local terms energy: -161.850199 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -575.081234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.081234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.380560 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.608 local terms energy: -164.881319 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -566.884479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.884479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.177522 (E_RNA) where: Base-Base interactions energy: -410.629 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.041 local terms energy: -156.720486 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -557.956920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.956920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.801984 (E_RNA) where: Base-Base interactions energy: -404.537 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.129 local terms energy: -154.135984 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -562.780268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.780268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.330202 (E_RNA) where: Base-Base interactions energy: -403.614 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.009 local terms energy: -159.707124 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -519.870786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.870786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.204412 (E_RNA) where: Base-Base interactions energy: -383.535 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.023 local terms energy: -136.645771 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -43.396 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: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -509.654040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.654040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.059501 (E_RNA) where: Base-Base interactions energy: -372.756 where: short stacking energy: -135.800 Base-Backbone interact. energy: 0.076 local terms energy: -137.378827 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -482.262622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.262622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.943613 (E_RNA) where: Base-Base interactions energy: -353.609 where: short stacking energy: -127.888 Base-Backbone interact. energy: -0.085 local terms energy: -129.249470 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -33.769 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: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -465.145874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.145874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.996757 (E_RNA) where: Base-Base interactions energy: -338.975 where: short stacking energy: -118.224 Base-Backbone interact. energy: 0.468 local terms energy: -127.490398 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -498.454185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.454185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.277971 (E_RNA) where: Base-Base interactions energy: -370.274 where: short stacking energy: -138.276 Base-Backbone interact. energy: -0.212 local terms energy: -128.792036 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -45.595 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: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -575.382795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.382795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.459172 (E_RNA) where: Base-Base interactions energy: -413.678 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.480 local terms energy: -161.301415 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -572.805974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.805974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.865690 (E_RNA) where: Base-Base interactions energy: -406.393 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.036 local terms energy: -166.437312 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -564.298157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.298157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.360854 (E_RNA) where: Base-Base interactions energy: -416.562 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.001 local terms energy: -147.797631 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -561.621341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.621341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204539 (E_RNA) where: Base-Base interactions energy: -408.464 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.014 local terms energy: -153.726532 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -559.219247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.219247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.328109 (E_RNA) where: Base-Base interactions energy: -403.787 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.031 local terms energy: -155.509712 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -46.002 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: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -515.541389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.541389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.994796 (E_RNA) where: Base-Base interactions energy: -378.023 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.040 local terms energy: -137.931718 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -493.474222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.474222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.263186 (E_RNA) where: Base-Base interactions energy: -363.347 where: short stacking energy: -138.727 Base-Backbone interact. energy: 0.795 local terms energy: -131.711535 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -481.308803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.308803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.772985 (E_RNA) where: Base-Base interactions energy: -353.052 where: short stacking energy: -125.709 Base-Backbone interact. energy: 0.056 local terms energy: -128.777504 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -31.504 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: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -521.473326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.473326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.925819 (E_RNA) where: Base-Base interactions energy: -378.601 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.286 local terms energy: -143.038312 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -465.536140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.536140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.843519 (E_RNA) where: Base-Base interactions energy: -338.353 where: short stacking energy: -123.764 Base-Backbone interact. energy: 4.724 local terms energy: -132.322846 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -577.028782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.028782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.100066 (E_RNA) where: Base-Base interactions energy: -415.048 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.001 local terms energy: -162.051077 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -584.084809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.084809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.168644 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.002 local terms energy: -162.502090 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.981 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: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -572.266937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.266937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.347645 (E_RNA) where: Base-Base interactions energy: -412.508 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.001 local terms energy: -159.838461 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -569.042026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.042026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.408824 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.000 local terms energy: -156.903364 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -45.870 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: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -551.882458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.882458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.952024 (E_RNA) where: Base-Base interactions energy: -401.004 where: short stacking energy: -153.208 Base-Backbone interact. energy: -0.125 local terms energy: -150.822059 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -44.405 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: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -523.921336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.921336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.380674 (E_RNA) where: Base-Base interactions energy: -389.752 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.124 local terms energy: -134.504883 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -499.372226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.372226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.971005 (E_RNA) where: Base-Base interactions energy: -375.872 where: short stacking energy: -148.581 Base-Backbone interact. energy: 0.950 local terms energy: -125.048926 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -523.170235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.170235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.621873 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.002 local terms energy: -138.594243 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -46.269 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: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -473.457770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.457770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.825932 (E_RNA) where: Base-Base interactions energy: -346.337 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.450 local terms energy: -128.397411 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -448.834691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.834691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.025485 (E_RNA) where: Base-Base interactions energy: -338.890 where: short stacking energy: -121.541 Base-Backbone interact. energy: 0.367 local terms energy: -113.502194 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -582.839042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.839042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.461037 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.000 local terms energy: -165.233960 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -567.306103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.306103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.681234 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.454 local terms energy: -154.409972 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -575.041386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.041386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490374 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -163.478 Base-Backbone interact. energy: 0.422 local terms energy: -167.721900 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -50.846 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: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -557.282907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.282907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.820030 (E_RNA) where: Base-Base interactions energy: -404.430 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.333 local terms energy: -153.386294 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -549.560283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.560283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.955669 (E_RNA) where: Base-Base interactions energy: -391.359 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.001 local terms energy: -160.527852 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -538.844679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.844679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.374949 (E_RNA) where: Base-Base interactions energy: -389.868 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.002 local terms energy: -149.505241 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -548.842864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.842864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.480942 (E_RNA) where: Base-Base interactions energy: -393.264 where: short stacking energy: -155.983 Base-Backbone interact. energy: -0.003 local terms energy: -156.213983 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -489.505990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.505990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.804729 (E_RNA) where: Base-Base interactions energy: -356.486 where: short stacking energy: -136.382 Base-Backbone interact. energy: -0.432 local terms energy: -132.887188 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -459.452201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.452201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.298838 (E_RNA) where: Base-Base interactions energy: -342.791 where: short stacking energy: -127.117 Base-Backbone interact. energy: 5.245 local terms energy: -122.753166 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -439.546832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.546832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.467551 (E_RNA) where: Base-Base interactions energy: -323.887 where: short stacking energy: -122.865 Base-Backbone interact. energy: 0.205 local terms energy: -117.784827 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -584.242098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.242098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.361065 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.000 local terms energy: -160.530978 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -48.984 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: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -577.044051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.044051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.114378 (E_RNA) where: Base-Base interactions energy: -423.648 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.056 local terms energy: -153.728531 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -554.766146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.766146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.146122 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.063 local terms energy: -155.709887 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -561.155960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.155960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.631530 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.004 local terms energy: -159.734093 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -543.285993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.285993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682137 (E_RNA) where: Base-Base interactions energy: -393.594 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.157 local terms energy: -149.930591 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -544.742225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.742225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.126158 (E_RNA) where: Base-Base interactions energy: -389.585 where: short stacking energy: -152.029 Base-Backbone interact. energy: -0.087 local terms energy: -155.454166 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -530.256114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.256114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.565155 (E_RNA) where: Base-Base interactions energy: -386.858 where: short stacking energy: -150.171 Base-Backbone interact. energy: -0.007 local terms energy: -143.700312 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -484.092580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.092580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.427590 (E_RNA) where: Base-Base interactions energy: -351.918 where: short stacking energy: -136.176 Base-Backbone interact. energy: 1.157 local terms energy: -133.666328 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -35.303 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -470.074001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.074001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.086380 (E_RNA) where: Base-Base interactions energy: -346.029 where: short stacking energy: -130.005 Base-Backbone interact. energy: 2.159 local terms energy: -127.848328 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -442.029704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.029704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.804040 (E_RNA) where: Base-Base interactions energy: -324.172 where: short stacking energy: -118.839 Base-Backbone interact. energy: -0.168 local terms energy: -118.464086 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -584.441518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.441518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.637716 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.002 local terms energy: -165.291688 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -48.485 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: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -576.166784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.166784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462046 (E_RNA) where: Base-Base interactions energy: -414.932 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.158 local terms energy: -161.372003 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -565.682530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.682530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.199469 (E_RNA) where: Base-Base interactions energy: -409.248 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.003 local terms energy: -156.948053 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.681 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: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -559.191664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.191664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.301749 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.002 local terms energy: -151.069466 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -560.392148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.392148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.484509 (E_RNA) where: Base-Base interactions energy: -411.201 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.011 local terms energy: -149.272416 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -45.560 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: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -547.697932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.697932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.962935 (E_RNA) where: Base-Base interactions energy: -398.731 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.042 local terms energy: -149.190741 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -502.102690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.102690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.608276 (E_RNA) where: Base-Base interactions energy: -370.894 where: short stacking energy: -131.481 Base-Backbone interact. energy: 2.479 local terms energy: -134.193605 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -531.792136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.792136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.309654 (E_RNA) where: Base-Base interactions energy: -391.603 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.002 local terms energy: -140.704204 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -41.157 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -450.297412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.297412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.775050 (E_RNA) where: Base-Base interactions energy: -333.267 where: short stacking energy: -120.106 Base-Backbone interact. energy: 1.762 local terms energy: -122.422452 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -449.515630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.515630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.667976 (E_RNA) where: Base-Base interactions energy: -338.437 where: short stacking energy: -127.776 Base-Backbone interact. energy: -0.709 local terms energy: -112.522096 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -585.550340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.550340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681504 (E_RNA) where: Base-Base interactions energy: -425.033 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.001 local terms energy: -160.647052 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -48.511 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: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -566.381790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.381790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.917712 (E_RNA) where: Base-Base interactions energy: -410.543 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.172 local terms energy: -156.202941 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -577.991447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.991447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.041807 (E_RNA) where: Base-Base interactions energy: -418.973 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.058 local terms energy: -159.010833 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -48.545 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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -553.308659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.308659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.445083 (E_RNA) where: Base-Base interactions energy: -407.211 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.109 local terms energy: -146.124523 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -541.794360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.794360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.029674 (E_RNA) where: Base-Base interactions energy: -395.838 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.280 local terms energy: -145.911456 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -43.290 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: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -534.825306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.825306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.967793 (E_RNA) where: Base-Base interactions energy: -392.328 where: short stacking energy: -150.844 Base-Backbone interact. energy: -0.007 local terms energy: -142.632624 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -45.960 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: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -489.889586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.889586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.701643 (E_RNA) where: Base-Base interactions energy: -363.443 where: short stacking energy: -135.894 Base-Backbone interact. energy: 0.248 local terms energy: -127.506895 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -527.277126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.277126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.676891 (E_RNA) where: Base-Base interactions energy: -386.491 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.129 local terms energy: -141.056549 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -46.943 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: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -464.411024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.411024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.936986 (E_RNA) where: Base-Base interactions energy: -341.214 where: short stacking energy: -131.284 Base-Backbone interact. energy: -1.319 local terms energy: -124.404451 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -461.574276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.574276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.906150 (E_RNA) where: Base-Base interactions energy: -346.677 where: short stacking energy: -128.523 Base-Backbone interact. energy: -1.274 local terms energy: -113.955086 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -30.260 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: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -589.309338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.505939 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.007 local terms energy: -164.374620 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -571.733852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.733852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.055766 (E_RNA) where: Base-Base interactions energy: -414.907 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.096 local terms energy: -157.052791 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -47.682 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: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -552.739899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.739899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.954536 (E_RNA) where: Base-Base interactions energy: -402.479 where: short stacking energy: -153.885 Base-Backbone interact. energy: 2.558 local terms energy: -153.032722 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -46.712 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: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -556.807461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.807461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.815659 (E_RNA) where: Base-Base interactions energy: -405.360 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.007 local terms energy: -151.448376 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -47.273 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -545.904465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.904465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.042066 (E_RNA) where: Base-Base interactions energy: -406.291 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.042 local terms energy: -139.709091 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -45.443 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: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -543.722243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.722243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.914907 (E_RNA) where: Base-Base interactions energy: -401.527 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.159 local terms energy: -142.229000 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -521.711665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.711665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.022086 (E_RNA) where: Base-Base interactions energy: -379.255 where: short stacking energy: -147.807 Base-Backbone interact. energy: -1.088 local terms energy: -141.678830 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -44.959 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: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -486.062004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.062004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.203970 (E_RNA) where: Base-Base interactions energy: -352.116 where: short stacking energy: -130.059 Base-Backbone interact. energy: 0.484 local terms energy: -134.571672 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -34.324 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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -463.064452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.064452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.808410 (E_RNA) where: Base-Base interactions energy: -340.745 where: short stacking energy: -123.822 Base-Backbone interact. energy: -0.057 local terms energy: -124.006553 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -450.954804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.954804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.605487 (E_RNA) where: Base-Base interactions energy: -344.493 where: short stacking energy: -122.470 Base-Backbone interact. energy: 2.943 local terms energy: -110.055194 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -30.336 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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -581.489942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.489942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.620185 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.005 local terms energy: -161.112024 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -572.861216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.861216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.948604 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.000 local terms energy: -157.355181 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -562.596174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.596174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.808449 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.006 local terms energy: -157.955029 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -551.509718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.509718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.981337 (E_RNA) where: Base-Base interactions energy: -396.503 where: short stacking energy: -158.520 Base-Backbone interact. energy: 0.756 local terms energy: -156.234170 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -47.972 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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -552.466879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.466879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.536419 (E_RNA) where: Base-Base interactions energy: -405.499 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.007 local terms energy: -147.030560 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -44.777 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: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -541.869817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.869817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.335260 (E_RNA) where: Base-Base interactions energy: -405.957 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.014 local terms energy: -136.364035 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -525.788172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.788172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.917271 (E_RNA) where: Base-Base interactions energy: -387.447 where: short stacking energy: -146.408 Base-Backbone interact. energy: -0.047 local terms energy: -138.423044 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -42.094 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: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -470.438952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.438952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.799256 (E_RNA) where: Base-Base interactions energy: -353.971 where: short stacking energy: -139.621 Base-Backbone interact. energy: -0.058 local terms energy: -117.770249 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -493.119380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.119380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.242305 (E_RNA) where: Base-Base interactions energy: -358.062 where: short stacking energy: -135.641 Base-Backbone interact. energy: -1.170 local terms energy: -135.010552 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -448.849321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.849321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.094276 (E_RNA) where: Base-Base interactions energy: -328.661 where: short stacking energy: -122.598 Base-Backbone interact. energy: 0.134 local terms energy: -122.567517 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -579.427288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.427288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.609734 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.044 local terms energy: -168.473372 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -572.420375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.420375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.626784 (E_RNA) where: Base-Base interactions energy: -415.976 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.185 local terms energy: -156.465821 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -47.153 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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -567.016529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.016529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.526789 (E_RNA) where: Base-Base interactions energy: -408.142 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.001 local terms energy: -159.383403 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -562.687907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.687907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.995800 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.002 local terms energy: -152.303553 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -46.700 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: 102 Temperature: 1.100000 Total energy: -543.858872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.858872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.330680 (E_RNA) where: Base-Base interactions energy: -398.093 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.029 local terms energy: -146.208352 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -540.734876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.734876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.073677 (E_RNA) where: Base-Base interactions energy: -401.117 where: short stacking energy: -157.410 Base-Backbone interact. energy: -1.070 local terms energy: -139.001814 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -539.118515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.118515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.627858 (E_RNA) where: Base-Base interactions energy: -390.657 where: short stacking energy: -149.792 Base-Backbone interact. energy: 0.193 local terms energy: -149.163449 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -44.839 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: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -458.034907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.034907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.074276 (E_RNA) where: Base-Base interactions energy: -334.608 where: short stacking energy: -123.606 Base-Backbone interact. energy: 0.614 local terms energy: -127.080725 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -486.748843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.748843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.669265 (E_RNA) where: Base-Base interactions energy: -352.101 where: short stacking energy: -131.492 Base-Backbone interact. energy: -1.478 local terms energy: -134.089650 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -452.468486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.468486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.429440 (E_RNA) where: Base-Base interactions energy: -342.153 where: short stacking energy: -121.355 Base-Backbone interact. energy: 0.144 local terms energy: -111.420252 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -587.029931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.029931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.072126 (E_RNA) where: Base-Base interactions energy: -416.445 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.000 local terms energy: -170.627054 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -48.211 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: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -569.588894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.588894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.704688 (E_RNA) where: Base-Base interactions energy: -409.933 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.504 local terms energy: -159.268591 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -571.347037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.542843 (E_RNA) where: Base-Base interactions energy: -413.579 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.131 local terms energy: -157.832259 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -559.255073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.255073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.411158 (E_RNA) where: Base-Base interactions energy: -408.856 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.020 local terms energy: -150.534255 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -47.784 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -561.477551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.477551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.590602 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.631 local terms energy: -147.120707 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -530.148894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.148894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.690560 (E_RNA) where: Base-Base interactions energy: -385.722 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.615 local terms energy: -144.354245 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -535.493965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.493965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.760725 (E_RNA) where: Base-Base interactions energy: -388.445 where: short stacking energy: -144.587 Base-Backbone interact. energy: -0.329 local terms energy: -146.986974 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -44.067 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: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -485.283950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.283950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.630957 (E_RNA) where: Base-Base interactions energy: -363.992 where: short stacking energy: -136.203 Base-Backbone interact. energy: 3.852 local terms energy: -125.491531 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -456.248482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.248482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.779383 (E_RNA) where: Base-Base interactions energy: -338.854 where: short stacking energy: -119.267 Base-Backbone interact. energy: 2.627 local terms energy: -122.552028 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -449.995718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.995718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.438326 (E_RNA) where: Base-Base interactions energy: -326.128 where: short stacking energy: -120.017 Base-Backbone interact. energy: -0.449 local terms energy: -127.862094 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -576.786732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.786732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.206404 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.163 local terms energy: -162.576021 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -51.956 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: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -572.772762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.772762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.062533 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.049 local terms energy: -153.475027 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -569.978040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.978040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.227152 (E_RNA) where: Base-Base interactions energy: -401.621 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.001 local terms energy: -168.605154 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -549.696293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.696293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.017421 (E_RNA) where: Base-Base interactions energy: -407.743 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.163 local terms energy: -142.111144 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -45.354 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -542.668435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.668435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.066833 (E_RNA) where: Base-Base interactions energy: -393.636 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.045 local terms energy: -150.108653 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -552.740947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.740947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.241016 (E_RNA) where: Base-Base interactions energy: -401.786 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.446 local terms energy: -151.009516 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -496.510069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.510069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.932719 (E_RNA) where: Base-Base interactions energy: -363.572 where: short stacking energy: -132.562 Base-Backbone interact. energy: -0.756 local terms energy: -132.604393 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -523.405365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.405365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.697167 (E_RNA) where: Base-Base interactions energy: -382.556 where: short stacking energy: -146.108 Base-Backbone interact. energy: -0.413 local terms energy: -140.728749 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -46.242 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: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -473.383415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.383415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.120454 (E_RNA) where: Base-Base interactions energy: -338.926 where: short stacking energy: -130.753 Base-Backbone interact. energy: -1.654 local terms energy: -136.540693 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -451.542479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.542479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.017181 (E_RNA) where: Base-Base interactions energy: -336.833 where: short stacking energy: -122.163 Base-Backbone interact. energy: -0.564 local terms energy: -116.354019 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 1.475 (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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -577.645868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.645868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.935469 (E_RNA) where: Base-Base interactions energy: -419.439 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.001 local terms energy: -158.495444 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -571.241132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.241132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.795853 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.032 local terms energy: -156.943286 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -53.395 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: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -567.163717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.163717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.388032 (E_RNA) where: Base-Base interactions energy: -416.178 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.005 local terms energy: -151.205754 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -557.427027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.427027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.514881 (E_RNA) where: Base-Base interactions energy: -393.031 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.007 local terms energy: -164.477042 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -48.519 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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -533.749030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.749030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.985149 (E_RNA) where: Base-Base interactions energy: -393.713 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.016 local terms energy: -140.256526 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -560.029497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.029497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.295952 (E_RNA) where: Base-Base interactions energy: -402.919 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.576 local terms energy: -156.801711 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.037 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: 105 Temperature: 1.200000 Total energy: -499.572358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.572358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.060693 (E_RNA) where: Base-Base interactions energy: -365.831 where: short stacking energy: -135.503 Base-Backbone interact. energy: 3.287 local terms energy: -137.516803 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -506.982515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.982515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.878876 (E_RNA) where: Base-Base interactions energy: -369.795 where: short stacking energy: -142.844 Base-Backbone interact. energy: -0.117 local terms energy: -137.966837 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -39.342 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: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -465.737667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.737667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.110789 (E_RNA) where: Base-Base interactions energy: -348.388 where: short stacking energy: -132.430 Base-Backbone interact. energy: 1.099 local terms energy: -119.822045 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -34.816 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: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -425.675155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.675155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.323657 (E_RNA) where: Base-Base interactions energy: -314.041 where: short stacking energy: -114.129 Base-Backbone interact. energy: 0.546 local terms energy: -114.828610 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -588.917132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.917132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168503 (E_RNA) where: Base-Base interactions energy: -423.343 where: short stacking energy: -173.632 Base-Backbone interact. energy: -0.001 local terms energy: -165.824634 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -564.632601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.632601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.798344 (E_RNA) where: Base-Base interactions energy: -402.527 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.124 local terms energy: -162.147817 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -46.941 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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -565.138249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.138249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380169 (E_RNA) where: Base-Base interactions energy: -408.898 where: short stacking energy: -159.671 Base-Backbone interact. energy: 0.169 local terms energy: -156.651567 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -47.392 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: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -559.869697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.869697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.960355 (E_RNA) where: Base-Base interactions energy: -414.660 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.539 local terms energy: -144.760920 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -554.445151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.445151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.942661 (E_RNA) where: Base-Base interactions energy: -406.115 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.641 local terms energy: -148.186869 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -47.625 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: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -541.450472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.450472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.938618 (E_RNA) where: Base-Base interactions energy: -390.379 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.004 local terms energy: -151.555906 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -525.294765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.294765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.771165 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.092 local terms energy: -132.868014 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -478.793895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.793895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.597236 (E_RNA) where: Base-Base interactions energy: -348.164 where: short stacking energy: -123.544 Base-Backbone interact. energy: 1.194 local terms energy: -132.626993 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -453.567222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.567222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.234567 (E_RNA) where: Base-Base interactions energy: -326.958 where: short stacking energy: -118.919 Base-Backbone interact. energy: 1.338 local terms energy: -130.614279 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -452.559925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.559925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.525912 (E_RNA) where: Base-Base interactions energy: -335.984 where: short stacking energy: -132.165 Base-Backbone interact. energy: 3.302 local terms energy: -120.843737 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -576.564531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.564531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772879 (E_RNA) where: Base-Base interactions energy: -413.011 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.448 local terms energy: -163.314072 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -575.952515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.952515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.419602 (E_RNA) where: Base-Base interactions energy: -416.942 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.003 local terms energy: -159.473922 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.746 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: 107 Temperature: 1.000000 Total energy: -558.363017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.363017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.590690 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.035 local terms energy: -153.601905 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -547.945528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.945528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.999705 (E_RNA) where: Base-Base interactions energy: -399.336 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.200 local terms energy: -148.592875 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -550.938072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.938072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.055160 (E_RNA) where: Base-Base interactions energy: -403.872 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.001 local terms energy: -147.182561 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -44.914 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -542.010122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.010122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.749477 (E_RNA) where: Base-Base interactions energy: -391.091 where: short stacking energy: -151.773 Base-Backbone interact. energy: -0.038 local terms energy: -151.620087 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -540.684096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.684096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.143899 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -155.335 Base-Backbone interact. energy: 0.113 local terms energy: -152.262215 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -481.705714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.705714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.498097 (E_RNA) where: Base-Base interactions energy: -351.938 where: short stacking energy: -134.011 Base-Backbone interact. energy: 1.123 local terms energy: -131.683182 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -34.382 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: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -455.645689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.645689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.552845 (E_RNA) where: Base-Base interactions energy: -334.892 where: short stacking energy: -123.194 Base-Backbone interact. energy: -1.291 local terms energy: -120.369861 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -461.697098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.697098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.851745 (E_RNA) where: Base-Base interactions energy: -340.743 where: short stacking energy: -132.674 Base-Backbone interact. energy: -0.933 local terms energy: -124.176137 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -578.149512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.149512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.371050 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.010 local terms energy: -161.346973 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -565.568834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.568834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.809357 (E_RNA) where: Base-Base interactions energy: -404.583 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.230 local terms energy: -162.689435 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -552.171767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.171767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.669411 (E_RNA) where: Base-Base interactions energy: -405.726 where: short stacking energy: -160.458 Base-Backbone interact. energy: 1.256 local terms energy: -149.064608 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -549.631338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.631338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.886111 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -155.278 Base-Backbone interact. energy: -0.025 local terms energy: -147.201809 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -44.771 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: 108 Temperature: 1.100000 Total energy: -551.659204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.659204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.132104 (E_RNA) where: Base-Base interactions energy: -400.427 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.001 local terms energy: -151.704308 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -47.325 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: 108 Temperature: 1.150000 Total energy: -544.971283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.971283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.252419 (E_RNA) where: Base-Base interactions energy: -393.759 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.066 local terms energy: -151.427773 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -49.122 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: 108 Temperature: 1.200000 Total energy: -533.514751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.514751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.836669 (E_RNA) where: Base-Base interactions energy: -390.963 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.221 local terms energy: -142.652244 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -477.145558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.145558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.477275 (E_RNA) where: Base-Base interactions energy: -354.779 where: short stacking energy: -129.402 Base-Backbone interact. energy: 0.166 local terms energy: -122.864043 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -31.072 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: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -459.215349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.215349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.259502 (E_RNA) where: Base-Base interactions energy: -333.552 where: short stacking energy: -123.787 Base-Backbone interact. energy: 0.366 local terms energy: -127.073118 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -460.532024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.532024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.228229 (E_RNA) where: Base-Base interactions energy: -348.521 where: short stacking energy: -132.642 Base-Backbone interact. energy: 0.051 local terms energy: -112.757694 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -29.860 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: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -581.152438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.152438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.328186 (E_RNA) where: Base-Base interactions energy: -411.949 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.162 local terms energy: -169.217084 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -578.143752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.143752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.405348 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.000 local terms energy: -165.100677 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -563.866184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.866184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.036865 (E_RNA) where: Base-Base interactions energy: -406.993 where: short stacking energy: -157.604 Base-Backbone interact. energy: 0.736 local terms energy: -157.779505 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -46.641 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: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -546.707689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.707689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.270188 (E_RNA) where: Base-Base interactions energy: -393.186 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.396 local terms energy: -153.688384 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -548.352003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.352003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.602939 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.090 local terms energy: -150.646945 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -535.056246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.056246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.509770 (E_RNA) where: Base-Base interactions energy: -379.384 where: short stacking energy: -147.530 Base-Backbone interact. energy: -1.389 local terms energy: -154.736477 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -531.941790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.941790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.212676 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -146.487 Base-Backbone interact. energy: -0.006 local terms energy: -146.559510 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -43.752 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: 109 Temperature: 1.250000 Total energy: -494.722060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.722060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.189870 (E_RNA) where: Base-Base interactions energy: -361.681 where: short stacking energy: -137.342 Base-Backbone interact. energy: -0.731 local terms energy: -132.777599 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -444.836785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.836785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.410883 (E_RNA) where: Base-Base interactions energy: -324.987 where: short stacking energy: -105.743 Base-Backbone interact. energy: 2.880 local terms energy: -123.304119 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -28.263 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: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -449.874557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.874557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.830953 (E_RNA) where: Base-Base interactions energy: -326.639 where: short stacking energy: -120.307 Base-Backbone interact. energy: 2.056 local terms energy: -126.248329 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -583.203393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.203393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.274123 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.003 local terms energy: -163.393761 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -49.360 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: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -570.333478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.333478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.614785 (E_RNA) where: Base-Base interactions energy: -415.376 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.220 local terms energy: -155.018836 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -562.865838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.865838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.200201 (E_RNA) where: Base-Base interactions energy: -406.147 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.305 local terms energy: -157.051648 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -551.064792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.064792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.310985 (E_RNA) where: Base-Base interactions energy: -402.262 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.283 local terms energy: -148.766007 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -46.497 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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -548.711627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.711627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.798606 (E_RNA) where: Base-Base interactions energy: -406.963 where: short stacking energy: -154.856 Base-Backbone interact. energy: 1.888 local terms energy: -143.723796 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -44.166 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -547.617715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.617715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.915989 (E_RNA) where: Base-Base interactions energy: -400.150 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.019 local terms energy: -147.812697 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -526.930625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.930625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.291555 (E_RNA) where: Base-Base interactions energy: -389.244 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.105 local terms energy: -137.943125 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -43.528 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: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -455.191384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.191384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.610008 (E_RNA) where: Base-Base interactions energy: -358.692 where: short stacking energy: -129.184 Base-Backbone interact. energy: 6.348 local terms energy: -103.265999 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -31.863 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: 110 Temperature: 1.300000 Total energy: -447.321805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.321805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.107972 (E_RNA) where: Base-Base interactions energy: -321.982 where: short stacking energy: -128.759 Base-Backbone interact. energy: 2.078 local terms energy: -135.550339 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -432.253245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.253245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.782642 (E_RNA) where: Base-Base interactions energy: -311.417 where: short stacking energy: -109.192 Base-Backbone interact. energy: -0.311 local terms energy: -125.054120 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 4.529 (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: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -575.593612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.593612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.837628 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.001 local terms energy: -160.914976 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -567.642023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.805338 (E_RNA) where: Base-Base interactions energy: -416.764 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.024 local terms energy: -151.017437 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -559.853815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.853815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.028605 (E_RNA) where: Base-Base interactions energy: -409.134 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.045 local terms energy: -150.849833 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -550.095540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.095540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.329933 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.524 local terms energy: -146.674114 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -533.145835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.145835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.430206 (E_RNA) where: Base-Base interactions energy: -387.225 where: short stacking energy: -148.777 Base-Backbone interact. energy: 0.218 local terms energy: -146.422746 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -541.672560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.672560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.096488 (E_RNA) where: Base-Base interactions energy: -398.002 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.103 local terms energy: -145.956092 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -536.491424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.491424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.269012 (E_RNA) where: Base-Base interactions energy: -394.598 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.002 local terms energy: -143.425716 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -452.849809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.849809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.963389 (E_RNA) where: Base-Base interactions energy: -331.675 where: short stacking energy: -128.040 Base-Backbone interact. energy: 0.509 local terms energy: -123.797854 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -454.026696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.026696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.330523 (E_RNA) where: Base-Base interactions energy: -328.685 where: short stacking energy: -123.976 Base-Backbone interact. energy: -0.158 local terms energy: -126.486807 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -445.584126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.584126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.347842 (E_RNA) where: Base-Base interactions energy: -322.624 where: short stacking energy: -121.400 Base-Backbone interact. energy: 0.229 local terms energy: -124.953110 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -577.423661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.423661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.480162 (E_RNA) where: Base-Base interactions energy: -418.191 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.310 local terms energy: -158.979782 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -46.953 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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -572.644259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.644259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.889914 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.003 local terms energy: -161.704519 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -48.279 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: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -566.072088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.072088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.270304 (E_RNA) where: Base-Base interactions energy: -414.095 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.001 local terms energy: -152.174527 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.191 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: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -569.655269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.655269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.959650 (E_RNA) where: Base-Base interactions energy: -413.899 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.112 local terms energy: -155.948355 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -42.482 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: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -544.183427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.183427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.313407 (E_RNA) where: Base-Base interactions energy: -395.964 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.011 local terms energy: -148.338273 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -46.043 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: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -532.182766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.182766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.517150 (E_RNA) where: Base-Base interactions energy: -390.237 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.011 local terms energy: -142.269219 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -44.502 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: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -465.289794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.289794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.862294 (E_RNA) where: Base-Base interactions energy: -355.027 where: short stacking energy: -133.836 Base-Backbone interact. energy: 2.337 local terms energy: -115.382488 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -531.669034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.669034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.086819 (E_RNA) where: Base-Base interactions energy: -382.738 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.102 local terms energy: -149.688131 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -462.696127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.696127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.043122 (E_RNA) where: Base-Base interactions energy: -343.035 where: short stacking energy: -135.670 Base-Backbone interact. energy: 1.498 local terms energy: -122.505619 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. 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: -446.269576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.269576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.636252 (E_RNA) where: Base-Base interactions energy: -337.059 where: short stacking energy: -116.424 Base-Backbone interact. energy: 3.170 local terms energy: -112.746912 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -32.992 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: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -581.919255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.919255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211770 (E_RNA) where: Base-Base interactions energy: -412.966 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.006 local terms energy: -169.240120 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -48.588 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: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -569.994940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.994940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.080285 (E_RNA) where: Base-Base interactions energy: -416.725 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.042 local terms energy: -153.608859 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -569.121043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.121043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370414 (E_RNA) where: Base-Base interactions energy: -400.480 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.039 local terms energy: -168.850746 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -548.595394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.595394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.046545 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.192 local terms energy: -147.523916 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -46.837 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: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -546.994539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.994539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.167690 (E_RNA) where: Base-Base interactions energy: -397.323 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.001 local terms energy: -149.844019 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -543.429828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.429828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.680975 (E_RNA) where: Base-Base interactions energy: -403.041 where: short stacking energy: -154.734 Base-Backbone interact. energy: -0.122 local terms energy: -140.517921 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -47.143 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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -455.617143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.617143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.326159 (E_RNA) where: Base-Base interactions energy: -331.944 where: short stacking energy: -124.766 Base-Backbone interact. energy: -0.605 local terms energy: -125.136579 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -470.231047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.231047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.397178 (E_RNA) where: Base-Base interactions energy: -340.767 where: short stacking energy: -124.072 Base-Backbone interact. energy: 1.899 local terms energy: -136.528319 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -483.328205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.328205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.994681 (E_RNA) where: Base-Base interactions energy: -364.661 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.235 local terms energy: -119.098744 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -38.190 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: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -455.284231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.284231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.677397 (E_RNA) where: Base-Base interactions energy: -336.667 where: short stacking energy: -120.509 Base-Backbone interact. energy: -0.091 local terms energy: -118.919279 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -33.551 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: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -579.329798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.329798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.500257 (E_RNA) where: Base-Base interactions energy: -419.452 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.038 local terms energy: -160.009791 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -45.959 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: 114 Temperature: 0.950000 Total energy: -571.912687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.912687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.320977 (E_RNA) where: Base-Base interactions energy: -408.619 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.304 local terms energy: -163.398559 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -576.520470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.520470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.660117 (E_RNA) where: Base-Base interactions energy: -419.876 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.003 local terms energy: -156.781221 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -47.384 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -542.991501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.991501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.335252 (E_RNA) where: Base-Base interactions energy: -393.981 where: short stacking energy: -147.009 Base-Backbone interact. energy: -0.446 local terms energy: -148.907884 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -43.517 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: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -548.576602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.576602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.815954 (E_RNA) where: Base-Base interactions energy: -394.541 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.001 local terms energy: -154.274143 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -543.401749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.401749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.690347 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.170 local terms energy: -137.149030 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -47.129 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: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -492.354413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.354413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.645484 (E_RNA) where: Base-Base interactions energy: -363.692 where: short stacking energy: -136.214 Base-Backbone interact. energy: -0.713 local terms energy: -128.240042 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -462.559030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.559030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.351261 (E_RNA) where: Base-Base interactions energy: -336.475 where: short stacking energy: -123.869 Base-Backbone interact. energy: -0.240 local terms energy: -129.218253 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -468.192120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.192120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.645474 (E_RNA) where: Base-Base interactions energy: -358.526 where: short stacking energy: -142.738 Base-Backbone interact. energy: -0.668 local terms energy: -109.452207 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -501.564094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.564094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.909946 (E_RNA) where: Base-Base interactions energy: -374.170 where: short stacking energy: -135.437 Base-Backbone interact. energy: -0.232 local terms energy: -127.508864 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -42.762 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: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -570.462540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.728546 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -160.528 Base-Backbone interact. energy: 1.127 local terms energy: -164.150805 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -46.553 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: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -579.800251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.800251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.870219 (E_RNA) where: Base-Base interactions energy: -410.379 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.279 local terms energy: -169.211947 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.398 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: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -574.044655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.044655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312887 (E_RNA) where: Base-Base interactions energy: -407.732 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.034 local terms energy: -166.781486 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -561.187587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.187587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.594369 (E_RNA) where: Base-Base interactions energy: -407.392 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.003 local terms energy: -154.200144 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -544.540511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.540511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.900698 (E_RNA) where: Base-Base interactions energy: -398.010 where: short stacking energy: -152.021 Base-Backbone interact. energy: -0.109 local terms energy: -148.223581 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -537.233623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.233623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.496249 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.001 local terms energy: -142.218495 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -487.819944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.819944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.024452 (E_RNA) where: Base-Base interactions energy: -362.776 where: short stacking energy: -138.421 Base-Backbone interact. energy: 0.925 local terms energy: -126.174338 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -34.871 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: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -482.971989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.971989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.440635 (E_RNA) where: Base-Base interactions energy: -360.112 where: short stacking energy: -138.449 Base-Backbone interact. energy: 4.273 local terms energy: -127.602051 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -35.500 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -450.721199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.721199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.872316 (E_RNA) where: Base-Base interactions energy: -333.632 where: short stacking energy: -130.896 Base-Backbone interact. energy: -0.451 local terms energy: -117.788965 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -512.780557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.780557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.251450 (E_RNA) where: Base-Base interactions energy: -373.659 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.434 local terms energy: -139.158165 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -43.035 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: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -577.048492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.048492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.163538 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.042 local terms energy: -164.305476 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -576.532849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.532849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.808962 (E_RNA) where: Base-Base interactions energy: -415.102 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.099 local terms energy: -161.608335 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -565.151066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.151066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.520139 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.868 local terms energy: -162.693146 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.316 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: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -540.255562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.255562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.631489 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -152.032 Base-Backbone interact. energy: -0.028 local terms energy: -149.409589 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -555.273289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.273289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.684005 (E_RNA) where: Base-Base interactions energy: -400.346 where: short stacking energy: -161.745 Base-Backbone interact. energy: -0.009 local terms energy: -157.181885 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -536.891209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.891209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.293691 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -149.631 Base-Backbone interact. energy: -0.002 local terms energy: -145.205095 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -45.992 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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -496.184506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.184506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.261605 (E_RNA) where: Base-Base interactions energy: -363.648 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.432 local terms energy: -133.181933 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -37.830 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: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -481.717303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.717303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.645361 (E_RNA) where: Base-Base interactions energy: -350.122 where: short stacking energy: -136.963 Base-Backbone interact. energy: -0.723 local terms energy: -131.800207 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -505.471326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.471326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.037348 (E_RNA) where: Base-Base interactions energy: -380.710 where: short stacking energy: -142.274 Base-Backbone interact. energy: -0.814 local terms energy: -124.513022 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -42.689 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: 116 Temperature: 1.350000 Total energy: -450.201477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.201477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.681743 (E_RNA) where: Base-Base interactions energy: -329.686 where: short stacking energy: -124.526 Base-Backbone interact. energy: -0.857 local terms energy: -122.248756 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -579.917719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.917719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.980274 (E_RNA) where: Base-Base interactions energy: -416.083 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.003 local terms energy: -163.894875 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -47.167 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: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -567.776647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.776647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.484912 (E_RNA) where: Base-Base interactions energy: -412.458 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.003 local terms energy: -156.091746 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.708 (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: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -564.606686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.606686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.849412 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.006 local terms energy: -155.398355 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -543.067490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.067490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.533323 (E_RNA) where: Base-Base interactions energy: -404.003 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.235 local terms energy: -139.547223 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -542.434063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.434063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.867379 (E_RNA) where: Base-Base interactions energy: -400.296 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.048 local terms energy: -142.523314 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -548.357405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.357405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.565730 (E_RNA) where: Base-Base interactions energy: -396.926 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.000 local terms energy: -151.638886 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -491.557717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.557717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.096709 (E_RNA) where: Base-Base interactions energy: -359.369 where: short stacking energy: -131.765 Base-Backbone interact. energy: 0.708 local terms energy: -133.435611 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -35.135 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: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -515.666514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.666514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.898634 (E_RNA) where: Base-Base interactions energy: -378.489 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.005 local terms energy: -137.404879 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -44.456 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: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -470.152889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.152889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.133755 (E_RNA) where: Base-Base interactions energy: -344.610 where: short stacking energy: -134.702 Base-Backbone interact. energy: 2.282 local terms energy: -129.805491 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -440.663894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.663894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.310964 (E_RNA) where: Base-Base interactions energy: -336.214 where: short stacking energy: -125.295 Base-Backbone interact. energy: 1.098 local terms energy: -108.195510 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -586.695438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.695438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.967083 (E_RNA) where: Base-Base interactions energy: -420.518 where: short stacking energy: -171.237 Base-Backbone interact. energy: 0.246 local terms energy: -166.695660 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -46.171 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: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -568.930592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.930592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985423 (E_RNA) where: Base-Base interactions energy: -407.352 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.123 local terms energy: -161.510564 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -46.497 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: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -557.586214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.586214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.828747 (E_RNA) where: Base-Base interactions energy: -406.000 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.215 local terms energy: -151.613432 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -42.928 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: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -550.752569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.752569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.017088 (E_RNA) where: Base-Base interactions energy: -392.608 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.002 local terms energy: -159.206030 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -544.346495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.346495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.528816 (E_RNA) where: Base-Base interactions energy: -390.226 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.363 local terms energy: -154.547421 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -530.969476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.969476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.767424 (E_RNA) where: Base-Base interactions energy: -388.986 where: short stacking energy: -143.737 Base-Backbone interact. energy: -0.003 local terms energy: -142.887612 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -520.174197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.174197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.998658 (E_RNA) where: Base-Base interactions energy: -388.424 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.003 local terms energy: -132.571664 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -44.756 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: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -489.885416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.885416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.527309 (E_RNA) where: Base-Base interactions energy: -357.661 where: short stacking energy: -134.633 Base-Backbone interact. energy: 0.946 local terms energy: -133.812980 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -449.562155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.562155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.405184 (E_RNA) where: Base-Base interactions energy: -337.008 where: short stacking energy: -128.021 Base-Backbone interact. energy: 0.601 local terms energy: -117.722010 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -461.409114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.409114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.198706 (E_RNA) where: Base-Base interactions energy: -338.408 where: short stacking energy: -128.703 Base-Backbone interact. energy: -1.303 local terms energy: -122.487997 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -33.835 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: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -574.075827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.075827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.203645 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.244 local terms energy: -153.690119 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -575.204386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.204386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.413121 (E_RNA) where: Base-Base interactions energy: -415.388 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.000 local terms energy: -160.104806 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -563.167842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.167842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.373892 (E_RNA) where: Base-Base interactions energy: -408.037 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.456 local terms energy: -154.881534 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -47.667 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: 119 Temperature: 1.050000 Total energy: -553.018651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.018651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.321147 (E_RNA) where: Base-Base interactions energy: -400.843 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.009 local terms energy: -152.483902 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -542.050378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.050378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.305183 (E_RNA) where: Base-Base interactions energy: -407.295 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.100 local terms energy: -134.910737 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -40.339 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: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -549.874174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.874174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.212324 (E_RNA) where: Base-Base interactions energy: -395.743 where: short stacking energy: -145.720 Base-Backbone interact. energy: -0.000 local terms energy: -154.473144 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.338 (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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -537.922000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.922000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.104169 (E_RNA) where: Base-Base interactions energy: -394.131 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.486 local terms energy: -143.486437 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.079 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: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -483.782606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.782606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.005997 (E_RNA) where: Base-Base interactions energy: -356.022 where: short stacking energy: -130.388 Base-Backbone interact. energy: 0.094 local terms energy: -128.077988 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -33.676 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: 119 Temperature: 1.300000 Total energy: -450.260880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.260880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.079758 (E_RNA) where: Base-Base interactions energy: -329.302 where: short stacking energy: -114.443 Base-Backbone interact. energy: 4.513 local terms energy: -126.290457 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -469.988011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.988011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.299651 (E_RNA) where: Base-Base interactions energy: -349.668 where: short stacking energy: -132.962 Base-Backbone interact. energy: -1.058 local terms energy: -121.573261 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -576.218647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.218647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.541126 (E_RNA) where: Base-Base interactions energy: -412.925 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.002 local terms energy: -163.614180 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -579.139598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.139598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.294691 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.001 local terms energy: -170.323164 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.155 (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: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -565.809035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.809035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.077165 (E_RNA) where: Base-Base interactions energy: -405.118 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.592 local terms energy: -160.367776 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -555.489951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.489951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.899219 (E_RNA) where: Base-Base interactions energy: -400.958 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.001 local terms energy: -154.940190 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -554.888385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.888385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.108188 (E_RNA) where: Base-Base interactions energy: -407.270 where: short stacking energy: -159.896 Base-Backbone interact. energy: -1.357 local terms energy: -146.481059 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.777 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: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -541.369754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.369754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.502715 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.140 local terms energy: -143.445153 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -46.596 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: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -530.909666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.909666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.202006 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.001 local terms energy: -139.078013 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -41.336 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: 120 Temperature: 1.250000 Total energy: -466.963939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.963939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.629077 (E_RNA) where: Base-Base interactions energy: -339.704 where: short stacking energy: -119.162 Base-Backbone interact. energy: -0.346 local terms energy: -127.579520 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -31.247 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -472.838646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.838646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.900362 (E_RNA) where: Base-Base interactions energy: -336.747 where: short stacking energy: -124.580 Base-Backbone interact. energy: 1.109 local terms energy: -138.262253 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -449.466828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.466828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.000298 (E_RNA) where: Base-Base interactions energy: -332.989 where: short stacking energy: -119.318 Base-Backbone interact. energy: -0.806 local terms energy: -117.205344 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 1.533 (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: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -583.685054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.685054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.961764 (E_RNA) where: Base-Base interactions energy: -416.859 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.001 local terms energy: -167.350360 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -572.503361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.711097 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.007 local terms energy: -158.241205 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -560.026619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.215674 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.007 local terms energy: -144.302450 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -557.344726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.344726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.916129 (E_RNA) where: Base-Base interactions energy: -397.980 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.127 local terms energy: -159.809416 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -49.768 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: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -542.259451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.259451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.875192 (E_RNA) where: Base-Base interactions energy: -393.911 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.066 local terms energy: -148.898199 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -541.540682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.540682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.620762 (E_RNA) where: Base-Base interactions energy: -395.917 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.643 local terms energy: -145.060116 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -524.675441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.675441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.973171 (E_RNA) where: Base-Base interactions energy: -378.173 where: short stacking energy: -143.831 Base-Backbone interact. energy: -0.125 local terms energy: -146.675553 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -42.156 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: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -477.367129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.367129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.265799 (E_RNA) where: Base-Base interactions energy: -347.564 where: short stacking energy: -130.367 Base-Backbone interact. energy: -0.608 local terms energy: -130.093924 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -462.655429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.655429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.253183 (E_RNA) where: Base-Base interactions energy: -346.614 where: short stacking energy: -123.244 Base-Backbone interact. energy: 1.820 local terms energy: -118.459595 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -449.540172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.540172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.574762 (E_RNA) where: Base-Base interactions energy: -326.618 where: short stacking energy: -126.341 Base-Backbone interact. energy: -1.740 local terms energy: -125.216509 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -585.707233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.744254 (E_RNA) where: Base-Base interactions energy: -420.786 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.481 local terms energy: -164.477416 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.483 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: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -567.178563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.178563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.696074 (E_RNA) where: Base-Base interactions energy: -411.630 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.001 local terms energy: -156.369689 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -556.328179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.328179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.575095 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.074 local terms energy: -151.482852 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -46.694 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -561.740490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.740490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.168713 (E_RNA) where: Base-Base interactions energy: -405.626 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.304 local terms energy: -156.238616 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -553.128286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.128286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.603766 (E_RNA) where: Base-Base interactions energy: -401.236 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.000 local terms energy: -152.367960 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -45.189 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: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -550.065939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.065939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.464303 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.116 local terms energy: -156.478429 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -525.944613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.944613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.390625 (E_RNA) where: Base-Base interactions energy: -391.157 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.097 local terms energy: -135.136821 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -476.722398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.722398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.947540 (E_RNA) where: Base-Base interactions energy: -348.805 where: short stacking energy: -133.525 Base-Backbone interact. energy: -0.959 local terms energy: -128.184254 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -459.562125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.562125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.716143 (E_RNA) where: Base-Base interactions energy: -351.272 where: short stacking energy: -131.712 Base-Backbone interact. energy: 2.670 local terms energy: -112.114451 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -446.636806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.636806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.795484 (E_RNA) where: Base-Base interactions energy: -322.320 where: short stacking energy: -121.168 Base-Backbone interact. energy: 2.351 local terms energy: -128.826852 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -581.425412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.425412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.687405 (E_RNA) where: Base-Base interactions energy: -427.841 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.239 local terms energy: -153.607385 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.456 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: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -576.332000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.332000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.714418 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.296 local terms energy: -165.231928 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -46.645 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -570.391180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.391180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.504728 (E_RNA) where: Base-Base interactions energy: -405.913 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.044 local terms energy: -164.547640 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -50.883 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: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -565.735582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.735582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.925094 (E_RNA) where: Base-Base interactions energy: -411.875 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.001 local terms energy: -154.048830 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -551.314432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.666984 (E_RNA) where: Base-Base interactions energy: -402.098 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.002 local terms energy: -149.580224 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -554.737230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.737230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.372672 (E_RNA) where: Base-Base interactions energy: -402.352 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.001 local terms energy: -153.020022 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -48.436 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -529.675599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.675599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.304340 (E_RNA) where: Base-Base interactions energy: -385.592 where: short stacking energy: -152.347 Base-Backbone interact. energy: -0.740 local terms energy: -143.971771 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -46.136 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: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -473.322761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.322761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.349650 (E_RNA) where: Base-Base interactions energy: -336.331 where: short stacking energy: -124.908 Base-Backbone interact. energy: -1.231 local terms energy: -138.787440 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -479.523889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.523889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.570946 (E_RNA) where: Base-Base interactions energy: -353.804 where: short stacking energy: -133.826 Base-Backbone interact. energy: 0.850 local terms energy: -127.616935 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -456.968378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.968378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.957588 (E_RNA) where: Base-Base interactions energy: -338.663 where: short stacking energy: -127.128 Base-Backbone interact. energy: -0.060 local terms energy: -121.234311 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -575.444574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.444574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.466361 (E_RNA) where: Base-Base interactions energy: -416.989 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.048 local terms energy: -158.429303 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -568.043762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.306093 (E_RNA) where: Base-Base interactions energy: -409.196 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.001 local terms energy: -159.109276 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.495 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -570.895445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.895445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.108482 (E_RNA) where: Base-Base interactions energy: -417.987 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.156 local terms energy: -152.965474 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -46.393 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -568.054474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.273377 (E_RNA) where: Base-Base interactions energy: -408.904 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.006 local terms energy: -159.362937 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -548.858908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.858908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.272412 (E_RNA) where: Base-Base interactions energy: -395.132 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.632 local terms energy: -153.508346 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -557.569511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.569511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.860128 (E_RNA) where: Base-Base interactions energy: -400.878 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.217 local terms energy: -156.804459 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -525.123263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.123263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.281709 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -149.256 Base-Backbone interact. energy: 2.429 local terms energy: -138.678853 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -482.116148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.116148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.640066 (E_RNA) where: Base-Base interactions energy: -347.683 where: short stacking energy: -123.852 Base-Backbone interact. energy: -0.650 local terms energy: -134.306669 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -37.971 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: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -459.094309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.094309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.441391 (E_RNA) where: Base-Base interactions energy: -351.423 where: short stacking energy: -131.935 Base-Backbone interact. energy: 0.208 local terms energy: -108.227003 where: bonds (distance) C4'-P energy: -6.111 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -32.598 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: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -439.795367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.795367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.932873 (E_RNA) where: Base-Base interactions energy: -331.302 where: short stacking energy: -124.682 Base-Backbone interact. energy: 0.198 local terms energy: -110.828683 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 2.138 (S_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: -580.626611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.626611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.896584 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.006 local terms energy: -165.957826 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -574.303124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.303124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.357267 (E_RNA) where: Base-Base interactions energy: -417.724 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.123 local terms energy: -156.510354 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -564.777512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.777512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.899760 (E_RNA) where: Base-Base interactions energy: -409.675 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.002 local terms energy: -155.223562 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -545.655329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.655329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.956342 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -156.214 Base-Backbone interact. energy: 0.534 local terms energy: -143.933288 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -560.860737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.860737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.062557 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.118 local terms energy: -158.186355 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -538.226846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.226846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.436766 (E_RNA) where: Base-Base interactions energy: -390.374 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.042 local terms energy: -148.557427 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -515.477074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.477074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.913446 (E_RNA) where: Base-Base interactions energy: -388.781 where: short stacking energy: -149.959 Base-Backbone interact. energy: 1.071 local terms energy: -128.442406 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -449.894152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.894152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.019924 (E_RNA) where: Base-Base interactions energy: -340.434 where: short stacking energy: -121.702 Base-Backbone interact. energy: 1.121 local terms energy: -111.706944 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -472.717644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.717644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.725204 (E_RNA) where: Base-Base interactions energy: -354.270 where: short stacking energy: -131.392 Base-Backbone interact. energy: 2.757 local terms energy: -124.211740 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -450.516534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.516534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.935553 (E_RNA) where: Base-Base interactions energy: -334.005 where: short stacking energy: -127.299 Base-Backbone interact. energy: 0.361 local terms energy: -119.291784 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 2.419 (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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -578.440518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.440518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.644650 (E_RNA) where: Base-Base interactions energy: -416.353 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.030 local terms energy: -162.261992 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -48.683 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: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -576.646774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.646774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.801575 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.165 local terms energy: -164.508016 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -554.635024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.635024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.847669 (E_RNA) where: Base-Base interactions energy: -396.014 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.119 local terms energy: -158.714756 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -48.863 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: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -564.061192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.061192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.175333 (E_RNA) where: Base-Base interactions energy: -407.899 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.059 local terms energy: -156.217856 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -47.009 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: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -555.393668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.393668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.609494 (E_RNA) where: Base-Base interactions energy: -391.017 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.002 local terms energy: -165.590349 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 1.216 (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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -542.499690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.499690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.874750 (E_RNA) where: Base-Base interactions energy: -387.757 where: short stacking energy: -148.195 Base-Backbone interact. energy: -0.575 local terms energy: -154.543515 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -517.552897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.552897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.985185 (E_RNA) where: Base-Base interactions energy: -379.239 where: short stacking energy: -147.677 Base-Backbone interact. energy: -0.132 local terms energy: -138.613490 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -467.142412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.142412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.146017 (E_RNA) where: Base-Base interactions energy: -347.860 where: short stacking energy: -128.997 Base-Backbone interact. energy: 2.496 local terms energy: -125.781690 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -459.882733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.882733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.620976 (E_RNA) where: Base-Base interactions energy: -349.940 where: short stacking energy: -134.719 Base-Backbone interact. energy: -0.060 local terms energy: -110.620866 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -31.256 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: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -456.660259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.660259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.506682 (E_RNA) where: Base-Base interactions energy: -347.443 where: short stacking energy: -128.191 Base-Backbone interact. energy: 2.237 local terms energy: -113.767600 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -580.750968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.750968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.871582 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.024 local terms energy: -157.431175 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -574.218638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.218638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312749 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.061 local terms energy: -171.070598 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -50.608 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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -558.129637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.129637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.543652 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.002 local terms energy: -147.812111 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -548.400365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.400365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.633980 (E_RNA) where: Base-Base interactions energy: -396.629 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.005 local terms energy: -151.999521 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -546.800246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.800246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.011200 (E_RNA) where: Base-Base interactions energy: -399.486 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.162 local terms energy: -147.363827 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -525.299260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.299260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.396311 (E_RNA) where: Base-Base interactions energy: -388.677 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.066 local terms energy: -136.879673 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -535.104470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.104470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.556930 (E_RNA) where: Base-Base interactions energy: -386.757 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.003 local terms energy: -149.083478 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -453.208046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.208046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.911088 (E_RNA) where: Base-Base interactions energy: -337.091 where: short stacking energy: -125.567 Base-Backbone interact. energy: 0.071 local terms energy: -119.890400 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -456.018726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.018726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.205826 (E_RNA) where: Base-Base interactions energy: -340.163 where: short stacking energy: -130.033 Base-Backbone interact. energy: -0.299 local terms energy: -117.743531 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -465.862221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.862221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.600728 (E_RNA) where: Base-Base interactions energy: -339.538 where: short stacking energy: -122.498 Base-Backbone interact. energy: -0.062 local terms energy: -129.124144 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -580.060237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.060237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.164024 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.003 local terms energy: -166.129358 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -575.324992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.324992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.734905 (E_RNA) where: Base-Base interactions energy: -417.636 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.042 local terms energy: -158.057400 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -44.490 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: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -557.122574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.122574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.280007 (E_RNA) where: Base-Base interactions energy: -412.569 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.577 local terms energy: -144.133221 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -42.343 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: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -542.221942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.221942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.574754 (E_RNA) where: Base-Base interactions energy: -388.076 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.029 local terms energy: -154.469435 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -545.436853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.436853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.534817 (E_RNA) where: Base-Base interactions energy: -400.196 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.001 local terms energy: -145.337842 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -547.191121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.191121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.748064 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.122 local terms energy: -145.263171 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -468.493255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.493255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.089834 (E_RNA) where: Base-Base interactions energy: -334.790 where: short stacking energy: -120.457 Base-Backbone interact. energy: 3.406 local terms energy: -137.705503 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -525.799285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.799285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.974801 (E_RNA) where: Base-Base interactions energy: -389.807 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.019 local terms energy: -136.293761 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -453.094076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.094076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.214703 (E_RNA) where: Base-Base interactions energy: -324.584 where: short stacking energy: -111.951 Base-Backbone interact. energy: -0.224 local terms energy: -129.417269 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -427.510011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.510011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.051989 (E_RNA) where: Base-Base interactions energy: -311.181 where: short stacking energy: -109.848 Base-Backbone interact. energy: -0.728 local terms energy: -122.142968 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -569.463329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.463329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.565271 (E_RNA) where: Base-Base interactions energy: -406.340 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.003 local terms energy: -163.221684 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -571.981897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.981897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.010929 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.001 local terms energy: -152.785769 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -572.934970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.934970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.093794 (E_RNA) where: Base-Base interactions energy: -419.426 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.009 local terms energy: -153.658521 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -551.314146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.422586 (E_RNA) where: Base-Base interactions energy: -398.114 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.003 local terms energy: -153.305647 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -45.239 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: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -543.248078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.248078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.500065 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -148.754 Base-Backbone interact. energy: -0.002 local terms energy: -149.238309 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -45.952 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: 129 Temperature: 1.150000 Total energy: -542.182123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.182123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.610273 (E_RNA) where: Base-Base interactions energy: -404.580 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.003 local terms energy: -138.026779 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -461.017830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.017830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.088495 (E_RNA) where: Base-Base interactions energy: -331.919 where: short stacking energy: -125.952 Base-Backbone interact. energy: 0.240 local terms energy: -131.409292 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -36.019 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -447.900664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.900664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.848439 (E_RNA) where: Base-Base interactions energy: -327.576 where: short stacking energy: -131.313 Base-Backbone interact. energy: -0.894 local terms energy: -123.489619 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -509.779049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.779049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.255723 (E_RNA) where: Base-Base interactions energy: -371.614 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.215 local terms energy: -140.230736 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -437.324891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.324891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.714926 (E_RNA) where: Base-Base interactions energy: -313.913 where: short stacking energy: -115.439 Base-Backbone interact. energy: -0.027 local terms energy: -127.775817 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 4.390 (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: 130 Temperature: 0.900000 Total energy: -591.027126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.027126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142272 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -173.359 Base-Backbone interact. energy: -0.061 local terms energy: -165.364797 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -570.688955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.688955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.168678 (E_RNA) where: Base-Base interactions energy: -411.502 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.001 local terms energy: -159.970153 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -566.423831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.423831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.596431 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.004 local terms energy: -157.415150 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -45.512 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: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -557.037570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.037570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.362028 (E_RNA) where: Base-Base interactions energy: -402.631 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.588 local terms energy: -154.142344 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -47.848 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: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -544.346886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.346886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.441677 (E_RNA) where: Base-Base interactions energy: -404.542 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.044 local terms energy: -139.856138 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -47.061 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: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -536.910879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.910879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.102402 (E_RNA) where: Base-Base interactions energy: -397.992 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.305 local terms energy: -138.805566 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -40.863 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: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -487.655545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.655545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.671383 (E_RNA) where: Base-Base interactions energy: -352.376 where: short stacking energy: -131.446 Base-Backbone interact. energy: 3.097 local terms energy: -139.698984 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -469.925368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.925368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.356538 (E_RNA) where: Base-Base interactions energy: -345.386 where: short stacking energy: -126.372 Base-Backbone interact. energy: 1.737 local terms energy: -126.707046 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -514.920714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.920714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.263829 (E_RNA) where: Base-Base interactions energy: -375.777 where: short stacking energy: -141.016 Base-Backbone interact. energy: -0.095 local terms energy: -139.621236 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -447.421016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.421016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.015476 (E_RNA) where: Base-Base interactions energy: -322.849 where: short stacking energy: -130.725 Base-Backbone interact. energy: -0.080 local terms energy: -128.085930 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 3.594 (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: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -580.332813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.332813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.508106 (E_RNA) where: Base-Base interactions energy: -415.982 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.416 local terms energy: -164.201141 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -574.737968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.737968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.951489 (E_RNA) where: Base-Base interactions energy: -416.178 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.002 local terms energy: -158.771661 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -49.624 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -553.856922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.856922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.050554 (E_RNA) where: Base-Base interactions energy: -403.573 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.023 local terms energy: -152.555995 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -566.444366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.444366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.811260 (E_RNA) where: Base-Base interactions energy: -412.087 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.001 local terms energy: -154.723242 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -47.953 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: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -538.830409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.830409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.181216 (E_RNA) where: Base-Base interactions energy: -392.585 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.001 local terms energy: -146.595407 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -47.507 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: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -551.084834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.084834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.128796 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.016 local terms energy: -140.907168 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -47.800 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: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -476.473317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.473317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.254135 (E_RNA) where: Base-Base interactions energy: -349.601 where: short stacking energy: -132.549 Base-Backbone interact. energy: 0.309 local terms energy: -127.962528 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -542.266246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.266246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.416324 (E_RNA) where: Base-Base interactions energy: -387.591 where: short stacking energy: -148.269 Base-Backbone interact. energy: -0.843 local terms energy: -153.982404 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -44.050 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: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -465.114051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.114051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.518079 (E_RNA) where: Base-Base interactions energy: -348.787 where: short stacking energy: -127.598 Base-Backbone interact. energy: 1.425 local terms energy: -118.155760 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -33.249 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: 131 Temperature: 1.350000 Total energy: -445.336272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.336272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.492371 (E_RNA) where: Base-Base interactions energy: -325.949 where: short stacking energy: -116.896 Base-Backbone interact. energy: -0.620 local terms energy: -123.922597 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 5.156 (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: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -573.737143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.737143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.118120 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.043 local terms energy: -161.127597 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -579.092451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.092451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.137953 (E_RNA) where: Base-Base interactions energy: -405.066 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.244 local terms energy: -173.827755 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -555.947736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.947736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.055075 (E_RNA) where: Base-Base interactions energy: -405.502 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.184 local terms energy: -150.369070 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -562.973215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.973215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.029793 (E_RNA) where: Base-Base interactions energy: -408.447 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.165 local terms energy: -154.418196 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -539.010297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.010297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.242148 (E_RNA) where: Base-Base interactions energy: -391.841 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.663 local terms energy: -146.738884 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -41.176 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: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -536.348160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.348160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.729676 (E_RNA) where: Base-Base interactions energy: -391.440 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.244 local terms energy: -145.045862 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -45.605 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -532.255832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.255832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.569601 (E_RNA) where: Base-Base interactions energy: -384.962 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.007 local terms energy: -147.966844 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -483.541214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.541214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.866059 (E_RNA) where: Base-Base interactions energy: -359.861 where: short stacking energy: -142.638 Base-Backbone interact. energy: -0.644 local terms energy: -124.360677 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -465.989264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.989264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.594832 (E_RNA) where: Base-Base interactions energy: -342.166 where: short stacking energy: -124.610 Base-Backbone interact. energy: -0.169 local terms energy: -126.260334 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 2.606 (S_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: 132 Temperature: 1.350000 Total energy: -466.689137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.689137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.064898 (E_RNA) where: Base-Base interactions energy: -344.028 where: short stacking energy: -126.681 Base-Backbone interact. energy: -0.771 local terms energy: -122.265175 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -33.558 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: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -575.856756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.856756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.982393 (E_RNA) where: Base-Base interactions energy: -416.823 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.001 local terms energy: -159.898507 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -568.141556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.141556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.187564 (E_RNA) where: Base-Base interactions energy: -411.943 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.002 local terms energy: -156.242394 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -558.320556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.320556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.732438 (E_RNA) where: Base-Base interactions energy: -401.652 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.292 local terms energy: -156.788145 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -561.880286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.880286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.169894 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.041 local terms energy: -148.732955 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -550.039575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.039575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.592473 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.030 local terms energy: -144.409129 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -42.878 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: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -553.439830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.439830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.530100 (E_RNA) where: Base-Base interactions energy: -402.117 where: short stacking energy: -155.990 Base-Backbone interact. energy: -1.157 local terms energy: -150.255291 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -521.098939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.098939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.476618 (E_RNA) where: Base-Base interactions energy: -386.176 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.003 local terms energy: -135.297953 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -44.167 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: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -478.036768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.036768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.972712 (E_RNA) where: Base-Base interactions energy: -352.548 where: short stacking energy: -122.024 Base-Backbone interact. energy: 0.665 local terms energy: -128.089771 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -454.715238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.715238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.248528 (E_RNA) where: Base-Base interactions energy: -341.103 where: short stacking energy: -130.997 Base-Backbone interact. energy: -0.114 local terms energy: -115.261420 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -444.606667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.606667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.538324 (E_RNA) where: Base-Base interactions energy: -326.897 where: short stacking energy: -117.409 Base-Backbone interact. energy: -0.748 local terms energy: -117.893183 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -572.237059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.237059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.284856 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.239 local terms energy: -158.050439 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -47.433 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: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -570.181633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.181633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.440112 (E_RNA) where: Base-Base interactions energy: -407.926 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.007 local terms energy: -162.507323 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -45.488 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: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -559.955669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.955669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.121987 (E_RNA) where: Base-Base interactions energy: -408.962 where: short stacking energy: -157.022 Base-Backbone interact. energy: 1.219 local terms energy: -152.378953 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -48.739 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: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -567.190945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.190945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.356974 (E_RNA) where: Base-Base interactions energy: -410.500 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.001 local terms energy: -156.855739 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -49.333 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: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -556.300221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.300221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.357567 (E_RNA) where: Base-Base interactions energy: -401.968 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.004 local terms energy: -154.764641 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -542.363126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.363126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556922 (E_RNA) where: Base-Base interactions energy: -394.608 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.202 local terms energy: -148.774158 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -520.773425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.773425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.087324 (E_RNA) where: Base-Base interactions energy: -373.759 where: short stacking energy: -137.998 Base-Backbone interact. energy: -0.088 local terms energy: -147.239913 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -40.034 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: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -485.865398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.865398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.664064 (E_RNA) where: Base-Base interactions energy: -358.707 where: short stacking energy: -141.365 Base-Backbone interact. energy: 1.690 local terms energy: -132.646624 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -459.075575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.075575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.556196 (E_RNA) where: Base-Base interactions energy: -325.057 where: short stacking energy: -123.691 Base-Backbone interact. energy: 1.609 local terms energy: -137.108103 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -467.894692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.894692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.161152 (E_RNA) where: Base-Base interactions energy: -343.867 where: short stacking energy: -130.791 Base-Backbone interact. energy: 1.133 local terms energy: -126.427131 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -583.548198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.548198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756045 (E_RNA) where: Base-Base interactions energy: -415.171 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.025 local terms energy: -168.560624 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -559.866836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.866836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.283614 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.020 local terms energy: -156.678573 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -559.310557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.310557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.010126 (E_RNA) where: Base-Base interactions energy: -403.449 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.001 local terms energy: -156.560073 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -48.386 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: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -560.200841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.200841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.346364 (E_RNA) where: Base-Base interactions energy: -404.664 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.789 local terms energy: -155.110288 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -555.930411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.930411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.109465 (E_RNA) where: Base-Base interactions energy: -403.329 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.084 local terms energy: -152.696928 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -542.841835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.841835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.291325 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.043 local terms energy: -145.222533 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.449 (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: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -532.951278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.951278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.047618 (E_RNA) where: Base-Base interactions energy: -387.079 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.003 local terms energy: -145.964762 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -44.724 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: 135 Temperature: 1.250000 Total energy: -472.329976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.329976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.560896 (E_RNA) where: Base-Base interactions energy: -337.473 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.461 local terms energy: -136.626693 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -461.497988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.497988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.447152 (E_RNA) where: Base-Base interactions energy: -324.961 where: short stacking energy: -111.066 Base-Backbone interact. energy: -0.436 local terms energy: -137.050506 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -439.567270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.567270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.900630 (E_RNA) where: Base-Base interactions energy: -329.473 where: short stacking energy: -115.242 Base-Backbone interact. energy: -0.511 local terms energy: -112.915845 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -577.487905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.487905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779845 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.596 local terms energy: -163.787966 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -572.017630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.017630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.117835 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.011 local terms energy: -156.643128 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -51.338 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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -580.743890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.743890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.022955 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.002 local terms energy: -170.596893 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -49.860 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: 136 Temperature: 1.050000 Total energy: -559.144332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.144332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.898111 (E_RNA) where: Base-Base interactions energy: -402.850 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.517 local terms energy: -156.531518 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -545.787601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.787601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.004035 (E_RNA) where: Base-Base interactions energy: -409.319 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.247 local terms energy: -136.437321 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -45.188 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: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -540.276021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.276021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.491131 (E_RNA) where: Base-Base interactions energy: -388.381 where: short stacking energy: -149.764 Base-Backbone interact. energy: -0.071 local terms energy: -152.039624 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -46.682 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -535.789778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.789778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.400370 (E_RNA) where: Base-Base interactions energy: -387.992 where: short stacking energy: -146.121 Base-Backbone interact. energy: -0.004 local terms energy: -148.404677 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -461.639654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.639654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.664221 (E_RNA) where: Base-Base interactions energy: -341.961 where: short stacking energy: -131.510 Base-Backbone interact. energy: -0.269 local terms energy: -120.434313 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -458.042599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.042599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.364934 (E_RNA) where: Base-Base interactions energy: -326.023 where: short stacking energy: -120.800 Base-Backbone interact. energy: -0.850 local terms energy: -133.491869 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 2.322 (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: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -441.426327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.426327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.181636 (E_RNA) where: Base-Base interactions energy: -323.111 where: short stacking energy: -125.326 Base-Backbone interact. energy: -0.960 local terms energy: -120.110890 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -588.823318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.823318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.832514 (E_RNA) where: Base-Base interactions energy: -427.580 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.001 local terms energy: -161.251373 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.009 (S_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: -572.154471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.154471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191632 (E_RNA) where: Base-Base interactions energy: -416.026 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.011 local terms energy: -156.155303 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -46.511 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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -551.688020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.688020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.048151 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.336 local terms energy: -150.632158 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -46.270 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: 137 Temperature: 1.050000 Total energy: -558.274089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.274089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.419165 (E_RNA) where: Base-Base interactions energy: -402.508 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.077 local terms energy: -155.990209 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -549.085133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.085133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.978416 (E_RNA) where: Base-Base interactions energy: -397.332 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.291 local terms energy: -152.356076 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -47.134 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: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -553.972900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.972900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.216355 (E_RNA) where: Base-Base interactions energy: -410.531 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.011 local terms energy: -143.674087 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -525.252882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.252882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.504881 (E_RNA) where: Base-Base interactions energy: -379.893 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.005 local terms energy: -145.607149 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -41.975 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: 137 Temperature: 1.250000 Total energy: -480.121921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.121921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.963992 (E_RNA) where: Base-Base interactions energy: -351.629 where: short stacking energy: -124.130 Base-Backbone interact. energy: -0.869 local terms energy: -128.808898 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -453.297339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.297339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.328197 (E_RNA) where: Base-Base interactions energy: -333.886 where: short stacking energy: -128.046 Base-Backbone interact. energy: 3.574 local terms energy: -125.015905 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -428.270903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.270903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.095080 (E_RNA) where: Base-Base interactions energy: -316.590 where: short stacking energy: -112.486 Base-Backbone interact. energy: -1.089 local terms energy: -113.416864 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -584.494885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.494885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.032218 (E_RNA) where: Base-Base interactions energy: -414.913 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.000 local terms energy: -170.243612 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -569.672862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.672862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.007569 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.240 local terms energy: -155.578615 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -563.262105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.262105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.494541 (E_RNA) where: Base-Base interactions energy: -408.445 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.001 local terms energy: -155.238056 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -555.857784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.857784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.070101 (E_RNA) where: Base-Base interactions energy: -396.745 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.004 local terms energy: -159.956627 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -540.191102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.191102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.456882 (E_RNA) where: Base-Base interactions energy: -400.023 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.587 local terms energy: -139.846663 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -531.623437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.623437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.466357 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -151.082 Base-Backbone interact. energy: -0.020 local terms energy: -149.681728 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -43.525 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: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -519.627131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.627131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.893178 (E_RNA) where: Base-Base interactions energy: -382.507 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.193 local terms energy: -137.193682 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -43.263 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: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -466.325531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.325531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.298258 (E_RNA) where: Base-Base interactions energy: -337.616 where: short stacking energy: -128.297 Base-Backbone interact. energy: -0.483 local terms energy: -129.199594 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.973 (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: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -441.533490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.533490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.297063 (E_RNA) where: Base-Base interactions energy: -309.323 where: short stacking energy: -112.084 Base-Backbone interact. energy: -0.303 local terms energy: -134.670849 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -426.454084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.454084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.776631 (E_RNA) where: Base-Base interactions energy: -313.957 where: short stacking energy: -118.334 Base-Backbone interact. energy: 5.857 local terms energy: -120.677295 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -573.502681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.502681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.695550 (E_RNA) where: Base-Base interactions energy: -408.398 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.001 local terms energy: -165.296005 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -578.256009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.256009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.451804 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.002 local terms energy: -169.662710 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -569.880997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.880997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.003458 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.025 local terms energy: -157.246124 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -565.326790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.326790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.449343 (E_RNA) where: Base-Base interactions energy: -418.442 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.124 local terms energy: -146.882961 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -47.336 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: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -554.955465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.955465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.401315 (E_RNA) where: Base-Base interactions energy: -402.569 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.218 local terms energy: -152.614038 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -514.286166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.286166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.820834 (E_RNA) where: Base-Base interactions energy: -386.826 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.028 local terms energy: -127.966651 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -528.090914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.090914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.435209 (E_RNA) where: Base-Base interactions energy: -387.566 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.126 local terms energy: -140.743069 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -43.187 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: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -455.800326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.800326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.028144 (E_RNA) where: Base-Base interactions energy: -338.029 where: short stacking energy: -108.044 Base-Backbone interact. energy: 1.168 local terms energy: -119.167363 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -30.337 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: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -455.121276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.121276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.489990 (E_RNA) where: Base-Base interactions energy: -340.642 where: short stacking energy: -120.434 Base-Backbone interact. energy: -0.167 local terms energy: -114.680642 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -28.624 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: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -416.523235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.523235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.637652 (E_RNA) where: Base-Base interactions energy: -303.437 where: short stacking energy: -106.744 Base-Backbone interact. energy: 0.442 local terms energy: -118.642450 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -577.603598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.603598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.679749 (E_RNA) where: Base-Base interactions energy: -418.609 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.129 local terms energy: -158.941440 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -561.699965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.699965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.100891 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.298 local terms energy: -151.405145 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -45.120 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: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -569.911837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.911837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.173500 (E_RNA) where: Base-Base interactions energy: -415.597 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.003 local terms energy: -154.573583 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -46.724 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: 140 Temperature: 1.050000 Total energy: -554.220098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.220098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.286053 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.012 local terms energy: -150.296179 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -48.183 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: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -537.183212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.183212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.051111 (E_RNA) where: Base-Base interactions energy: -382.839 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.674 local terms energy: -154.538975 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -43.993 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: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -514.725308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.725308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.404350 (E_RNA) where: Base-Base interactions energy: -380.098 where: short stacking energy: -145.989 Base-Backbone interact. energy: -0.006 local terms energy: -137.464185 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -545.121873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.121873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.405586 (E_RNA) where: Base-Base interactions energy: -393.575 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.005 local terms energy: -151.825123 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -466.847044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.847044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.827607 (E_RNA) where: Base-Base interactions energy: -334.848 where: short stacking energy: -124.443 Base-Backbone interact. energy: 0.433 local terms energy: -134.412547 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 1.981 (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: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -447.982002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.982002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.397934 (E_RNA) where: Base-Base interactions energy: -334.165 where: short stacking energy: -113.017 Base-Backbone interact. energy: -0.507 local terms energy: -116.726242 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -456.924613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.924613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.359702 (E_RNA) where: Base-Base interactions energy: -339.317 where: short stacking energy: -128.177 Base-Backbone interact. energy: -1.101 local terms energy: -117.941470 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 1.435 (S_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: 141 Temperature: 0.900000 Total energy: -582.268744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.386707 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.009 local terms energy: -161.012301 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -573.521138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.521138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.778395 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -162.024 Base-Backbone interact. energy: 0.166 local terms energy: -161.518276 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -569.030577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.030577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.617326 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.303 local terms energy: -158.566609 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -47.195 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: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -546.542724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.542724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.641180 (E_RNA) where: Base-Base interactions energy: -398.839 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.830 local terms energy: -146.972544 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -538.512598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.512598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.052736 (E_RNA) where: Base-Base interactions energy: -389.464 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.689 local terms energy: -148.900531 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -546.305194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.305194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.535100 (E_RNA) where: Base-Base interactions energy: -391.714 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.001 local terms energy: -154.820211 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -46.955 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: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -518.803900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.803900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.008762 (E_RNA) where: Base-Base interactions energy: -391.187 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.006 local terms energy: -127.816049 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -41.334 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: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -457.084625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.084625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.052831 (E_RNA) where: Base-Base interactions energy: -345.374 where: short stacking energy: -117.048 Base-Backbone interact. energy: 0.568 local terms energy: -115.247367 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -4.483 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -472.272994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.272994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.268909 (E_RNA) where: Base-Base interactions energy: -339.318 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.198 local terms energy: -134.752739 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -460.785074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.785074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.545684 (E_RNA) where: Base-Base interactions energy: -359.001 where: short stacking energy: -137.798 Base-Backbone interact. energy: 5.832 local terms energy: -110.377097 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -580.501945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.501945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.643096 (E_RNA) where: Base-Base interactions energy: -417.130 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.026 local terms energy: -163.526228 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -569.957560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.957560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.014354 (E_RNA) where: Base-Base interactions energy: -410.744 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.003 local terms energy: -159.592140 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -564.230112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.230112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.515704 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.004 local terms energy: -147.162135 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -555.389640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.389640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.503818 (E_RNA) where: Base-Base interactions energy: -404.005 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.001 local terms energy: -152.411078 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -546.180810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.180810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.581291 (E_RNA) where: Base-Base interactions energy: -403.833 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.632 local terms energy: -142.116806 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -45.134 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: 142 Temperature: 1.150000 Total energy: -536.240838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.240838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.570854 (E_RNA) where: Base-Base interactions energy: -386.077 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.046 local terms energy: -152.062947 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -520.921487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.921487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.199405 (E_RNA) where: Base-Base interactions energy: -383.743 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.002 local terms energy: -137.454231 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -41.129 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: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -481.995291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.995291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.778444 (E_RNA) where: Base-Base interactions energy: -345.238 where: short stacking energy: -122.049 Base-Backbone interact. energy: -0.638 local terms energy: -136.901716 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -458.025085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.025085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.501820 (E_RNA) where: Base-Base interactions energy: -343.489 where: short stacking energy: -130.588 Base-Backbone interact. energy: -0.780 local terms energy: -115.233023 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -437.828115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.828115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.196909 (E_RNA) where: Base-Base interactions energy: -330.104 where: short stacking energy: -127.579 Base-Backbone interact. energy: 4.203 local terms energy: -114.296224 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -579.029136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.029136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.101987 (E_RNA) where: Base-Base interactions energy: -417.480 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.001 local terms energy: -161.621452 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -576.934414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.934414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.105825 (E_RNA) where: Base-Base interactions energy: -415.823 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.042 local terms energy: -161.241154 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -564.660766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.660766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.996868 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.266 local terms energy: -153.627557 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.148 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -556.074572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.074572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.878799 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.001 local terms energy: -152.574577 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -43.485 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: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -558.581788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.581788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772688 (E_RNA) where: Base-Base interactions energy: -406.761 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.060 local terms energy: -152.541658 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -523.702473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.702473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.110871 (E_RNA) where: Base-Base interactions energy: -386.455 where: short stacking energy: -147.892 Base-Backbone interact. energy: -0.006 local terms energy: -137.649456 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -531.336582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.336582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.631536 (E_RNA) where: Base-Base interactions energy: -383.886 where: short stacking energy: -150.984 Base-Backbone interact. energy: -0.269 local terms energy: -147.476719 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -475.664261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.664261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.484806 (E_RNA) where: Base-Base interactions energy: -346.060 where: short stacking energy: -127.564 Base-Backbone interact. energy: 1.438 local terms energy: -132.862807 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -467.202360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.202360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.161728 (E_RNA) where: Base-Base interactions energy: -344.985 where: short stacking energy: -128.214 Base-Backbone interact. energy: 1.967 local terms energy: -125.143196 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -36.162 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: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -468.614198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.614198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.386194 (E_RNA) where: Base-Base interactions energy: -351.130 where: short stacking energy: -130.961 Base-Backbone interact. energy: -0.127 local terms energy: -118.129474 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -581.501577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.501577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754244 (E_RNA) where: Base-Base interactions energy: -416.468 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.122 local terms energy: -165.164489 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -573.357198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.357198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.462064 (E_RNA) where: Base-Base interactions energy: -411.423 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.239 local terms energy: -161.800567 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.392 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: 144 Temperature: 1.000000 Total energy: -559.246644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.246644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.420601 (E_RNA) where: Base-Base interactions energy: -404.931 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.001 local terms energy: -154.489398 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -552.217258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.217258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.228077 (E_RNA) where: Base-Base interactions energy: -405.481 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.012 local terms energy: -146.735134 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -551.279617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.279617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.613865 (E_RNA) where: Base-Base interactions energy: -399.626 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.097 local terms energy: -151.891516 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -536.233769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.233769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.317769 (E_RNA) where: Base-Base interactions energy: -397.658 where: short stacking energy: -149.258 Base-Backbone interact. energy: -2.336 local terms energy: -136.343272 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -528.913658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.913658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.440755 (E_RNA) where: Base-Base interactions energy: -379.908 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.118 local terms energy: -149.796113 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -469.846438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.846438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.886765 (E_RNA) where: Base-Base interactions energy: -350.152 where: short stacking energy: -132.191 Base-Backbone interact. energy: -0.618 local terms energy: -120.116701 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -476.842878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.842878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.687530 (E_RNA) where: Base-Base interactions energy: -339.558 where: short stacking energy: -127.061 Base-Backbone interact. energy: -1.679 local terms energy: -138.605945 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -448.061783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.061783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.319801 (E_RNA) where: Base-Base interactions energy: -329.787 where: short stacking energy: -123.798 Base-Backbone interact. energy: -0.665 local terms energy: -118.867217 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -582.602131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.602131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.062814 (E_RNA) where: Base-Base interactions energy: -416.762 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.122 local terms energy: -166.178051 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -49.944 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: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -570.297328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.297328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.736955 (E_RNA) where: Base-Base interactions energy: -410.587 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.042 local terms energy: -160.107704 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -46.133 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: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -561.823538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.823538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.931968 (E_RNA) where: Base-Base interactions energy: -413.680 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.183 local terms energy: -148.068799 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -47.629 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: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -545.912836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.912836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.407094 (E_RNA) where: Base-Base interactions energy: -394.437 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.278 local terms energy: -151.692016 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -47.495 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: 145 Temperature: 1.100000 Total energy: -544.450095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.450095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.913324 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.166 local terms energy: -144.480761 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -45.050 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: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -539.331192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.331192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.494440 (E_RNA) where: Base-Base interactions energy: -387.178 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.000 local terms energy: -152.316083 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -533.163579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.163579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.577534 (E_RNA) where: Base-Base interactions energy: -389.475 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.016 local terms energy: -144.086527 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -479.404549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.404549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.250987 (E_RNA) where: Base-Base interactions energy: -355.892 where: short stacking energy: -133.899 Base-Backbone interact. energy: -1.647 local terms energy: -122.711411 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -486.400030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.400030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.009449 (E_RNA) where: Base-Base interactions energy: -353.610 where: short stacking energy: -124.127 Base-Backbone interact. energy: -0.071 local terms energy: -133.328888 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -442.496482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.496482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.635999 (E_RNA) where: Base-Base interactions energy: -334.982 where: short stacking energy: -126.923 Base-Backbone interact. energy: 0.215 local terms energy: -111.869051 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -576.918415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.918415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.252556 (E_RNA) where: Base-Base interactions energy: -418.090 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.005 local terms energy: -159.157725 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -570.255037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.255037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.283370 (E_RNA) where: Base-Base interactions energy: -408.938 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.122 local terms energy: -161.222853 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -562.947535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.947535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.266674 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.454 local terms energy: -153.212132 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -46.940 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: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -552.831705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.831705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.196737 (E_RNA) where: Base-Base interactions energy: -396.826 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.036 local terms energy: -156.334396 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -550.472976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.472976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.953175 (E_RNA) where: Base-Base interactions energy: -393.554 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.032 local terms energy: -157.366603 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.477 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: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -543.841993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.841993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.927769 (E_RNA) where: Base-Base interactions energy: -395.836 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.211 local terms energy: -148.316871 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -529.163985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.163985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.803797 (E_RNA) where: Base-Base interactions energy: -383.454 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.175 local terms energy: -146.174324 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -44.280 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: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -462.816833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.816833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.056595 (E_RNA) where: Base-Base interactions energy: -344.173 where: short stacking energy: -127.422 Base-Backbone interact. energy: 0.113 local terms energy: -120.995745 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -484.275467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.275467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.488956 (E_RNA) where: Base-Base interactions energy: -367.019 where: short stacking energy: -132.514 Base-Backbone interact. energy: 3.976 local terms energy: -121.445599 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -35.219 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: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -443.568892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.568892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.473191 (E_RNA) where: Base-Base interactions energy: -327.951 where: short stacking energy: -128.471 Base-Backbone interact. energy: -0.161 local terms energy: -118.361589 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -581.478110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.478110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630958 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.009 local terms energy: -158.626766 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -567.930250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.930250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.083694 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.004 local terms energy: -150.896400 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -567.776534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.776534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.951316 (E_RNA) where: Base-Base interactions energy: -408.997 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.003 local terms energy: -158.951377 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -572.833458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.833458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.143052 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.002 local terms energy: -157.384060 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -556.528270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.528270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.779330 (E_RNA) where: Base-Base interactions energy: -405.989 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.001 local terms energy: -150.789521 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -537.796644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.796644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.109981 (E_RNA) where: Base-Base interactions energy: -383.942 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.042 local terms energy: -154.126568 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -532.625297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.625297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.365777 (E_RNA) where: Base-Base interactions energy: -393.869 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.159 local terms energy: -139.338246 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -482.440472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.440472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.589074 (E_RNA) where: Base-Base interactions energy: -351.752 where: short stacking energy: -125.550 Base-Backbone interact. energy: 0.736 local terms energy: -131.573009 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -455.868235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.868235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.840224 (E_RNA) where: Base-Base interactions energy: -334.024 where: short stacking energy: -126.588 Base-Backbone interact. energy: -0.879 local terms energy: -121.936682 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -450.779105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.779105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.894591 (E_RNA) where: Base-Base interactions energy: -334.565 where: short stacking energy: -121.145 Base-Backbone interact. energy: 0.952 local terms energy: -119.281692 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -581.905098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.916014 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.759 local terms energy: -164.630105 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -576.916350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.916350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089918 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.287 local terms energy: -170.898590 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -566.198013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.198013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.273099 (E_RNA) where: Base-Base interactions energy: -411.593 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.005 local terms energy: -155.155507 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -552.762996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.762996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.152151 (E_RNA) where: Base-Base interactions energy: -401.402 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.342 local terms energy: -151.407979 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -45.859 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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -555.211878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.211878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.324165 (E_RNA) where: Base-Base interactions energy: -403.020 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.789 local terms energy: -151.514978 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.695 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: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -544.183239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.183239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.394322 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.001 local terms energy: -145.768565 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.682 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -539.936703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.936703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.180159 (E_RNA) where: Base-Base interactions energy: -388.033 where: short stacking energy: -150.995 Base-Backbone interact. energy: -0.310 local terms energy: -151.837133 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -472.782120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.782120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.138647 (E_RNA) where: Base-Base interactions energy: -353.104 where: short stacking energy: -130.416 Base-Backbone interact. energy: 5.495 local terms energy: -126.529026 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -450.612642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.612642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.836746 (E_RNA) where: Base-Base interactions energy: -325.996 where: short stacking energy: -124.853 Base-Backbone interact. energy: 0.268 local terms energy: -128.108222 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: 3.224 (S_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: 148 Temperature: 1.350000 Total energy: -446.697629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.697629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.144605 (E_RNA) where: Base-Base interactions energy: -317.489 where: short stacking energy: -120.261 Base-Backbone interact. energy: -1.410 local terms energy: -129.245283 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -578.110188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.110188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.377920 (E_RNA) where: Base-Base interactions energy: -419.207 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.013 local terms energy: -159.158130 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -52.086 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -558.108274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.108274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.456996 (E_RNA) where: Base-Base interactions energy: -403.514 where: short stacking energy: -154.546 Base-Backbone interact. energy: -0.051 local terms energy: -154.891806 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -564.871688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.871688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.066821 (E_RNA) where: Base-Base interactions energy: -407.913 where: short stacking energy: -160.676 Base-Backbone interact. energy: -1.269 local terms energy: -155.884249 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -570.264895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.264895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.306252 (E_RNA) where: Base-Base interactions energy: -412.434 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.016 local terms energy: -157.855677 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -50.885 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: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -544.249005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.249005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.891187 (E_RNA) where: Base-Base interactions energy: -388.154 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.501 local terms energy: -156.420387 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -550.238794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.238794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.486693 (E_RNA) where: Base-Base interactions energy: -406.212 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.001 local terms energy: -144.272796 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -548.776388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.776388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.963485 (E_RNA) where: Base-Base interactions energy: -403.214 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.170 local terms energy: -146.104270 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -478.044043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.044043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.793955 (E_RNA) where: Base-Base interactions energy: -350.963 where: short stacking energy: -126.873 Base-Backbone interact. energy: -0.509 local terms energy: -127.322091 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -455.722415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.722415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.569807 (E_RNA) where: Base-Base interactions energy: -328.487 where: short stacking energy: -126.013 Base-Backbone interact. energy: -0.174 local terms energy: -131.908913 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -463.630847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.630847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.684656 (E_RNA) where: Base-Base interactions energy: -351.784 where: short stacking energy: -137.703 Base-Backbone interact. energy: 1.176 local terms energy: -115.076465 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -581.989740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.989740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054533 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.002 local terms energy: -155.543774 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -51.726 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: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -569.748441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.748441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.051507 (E_RNA) where: Base-Base interactions energy: -416.252 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.001 local terms energy: -153.798123 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -567.066345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.066345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408116 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.007 local terms energy: -156.208971 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -556.855581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.855581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.064094 (E_RNA) where: Base-Base interactions energy: -401.482 where: short stacking energy: -160.409 Base-Backbone interact. energy: 0.214 local terms energy: -155.795374 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -547.466987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.466987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.693698 (E_RNA) where: Base-Base interactions energy: -390.725 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.001 local terms energy: -156.968449 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -543.022077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.022077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.510031 (E_RNA) where: Base-Base interactions energy: -389.866 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.000 local terms energy: -153.643508 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -532.783254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.783254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.316970 (E_RNA) where: Base-Base interactions energy: -388.044 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.018 local terms energy: -145.254524 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -475.304022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.304022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.761984 (E_RNA) where: Base-Base interactions energy: -336.109 where: short stacking energy: -120.571 Base-Backbone interact. energy: 3.327 local terms energy: -142.980002 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -33.138 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: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -451.222984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.222984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.291802 (E_RNA) where: Base-Base interactions energy: -349.478 where: short stacking energy: -122.541 Base-Backbone interact. energy: -0.308 local terms energy: -105.506022 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -449.130530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.130530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.209348 (E_RNA) where: Base-Base interactions energy: -320.702 where: short stacking energy: -127.402 Base-Backbone interact. energy: -0.289 local terms energy: -130.218646 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -578.326124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.326124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.867980 (E_RNA) where: Base-Base interactions energy: -412.289 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.060 local terms energy: -166.518541 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -51.764 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: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -580.940701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.940701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.066696 (E_RNA) where: Base-Base interactions energy: -425.248 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.211 local terms energy: -155.607694 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -564.240454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.240454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.483992 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.004 local terms energy: -152.531937 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -553.695593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.695593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.973591 (E_RNA) where: Base-Base interactions energy: -401.538 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.060 local terms energy: -152.375653 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -562.155844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489995 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.002 local terms energy: -155.658454 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -540.920610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.920610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.206006 (E_RNA) where: Base-Base interactions energy: -387.509 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.074 local terms energy: -153.623216 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -537.451464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.451464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.760670 (E_RNA) where: Base-Base interactions energy: -397.540 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.008 local terms energy: -140.212245 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -486.378694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.378694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.094227 (E_RNA) where: Base-Base interactions energy: -354.062 where: short stacking energy: -130.569 Base-Backbone interact. energy: -0.477 local terms energy: -133.555295 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -448.166198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.166198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.937423 (E_RNA) where: Base-Base interactions energy: -336.493 where: short stacking energy: -130.201 Base-Backbone interact. energy: 2.814 local terms energy: -115.257614 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -449.174457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.174457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.225193 (E_RNA) where: Base-Base interactions energy: -337.166 where: short stacking energy: -124.661 Base-Backbone interact. energy: 0.371 local terms energy: -116.996483 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -588.583732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.583732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.650789 (E_RNA) where: Base-Base interactions energy: -421.347 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.001 local terms energy: -167.302145 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -581.174103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.594205 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.059 local terms energy: -169.847574 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -48.457 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: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -567.290727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.290727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.499265 (E_RNA) where: Base-Base interactions energy: -409.720 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.003 local terms energy: -157.776081 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -564.346284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.346284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.717827 (E_RNA) where: Base-Base interactions energy: -411.357 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.009 local terms energy: -153.351800 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -554.261873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.261873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.497936 (E_RNA) where: Base-Base interactions energy: -400.343 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.055 local terms energy: -154.100243 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -46.320 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: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -545.428014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.428014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.738494 (E_RNA) where: Base-Base interactions energy: -385.703 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.049 local terms energy: -159.986558 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -42.777 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: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -538.929351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.929351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.019535 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -146.143 Base-Backbone interact. energy: -0.336 local terms energy: -140.292603 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -41.807 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: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -476.495397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.495397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.125952 (E_RNA) where: Base-Base interactions energy: -358.303 where: short stacking energy: -131.593 Base-Backbone interact. energy: -0.214 local terms energy: -118.608847 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -36.754 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: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -461.376531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.376531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.608458 (E_RNA) where: Base-Base interactions energy: -340.421 where: short stacking energy: -127.587 Base-Backbone interact. energy: 0.014 local terms energy: -124.200927 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -442.951579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.951579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.739679 (E_RNA) where: Base-Base interactions energy: -341.911 where: short stacking energy: -122.928 Base-Backbone interact. energy: -0.112 local terms energy: -105.715807 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -3.363 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -581.234947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.234947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541993 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.078 local terms energy: -158.488481 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -47.224 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -576.760210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.760210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.879305 (E_RNA) where: Base-Base interactions energy: -417.287 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.002 local terms energy: -159.590949 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -47.507 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: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -564.944737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.944737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.210269 (E_RNA) where: Base-Base interactions energy: -405.840 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.166 local terms energy: -159.204363 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -562.031660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.031660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.177739 (E_RNA) where: Base-Base interactions energy: -401.847 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.057 local terms energy: -160.273343 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -47.476 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: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -556.978880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.978880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.198990 (E_RNA) where: Base-Base interactions energy: -403.541 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.128 local terms energy: -154.073734 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -546.745826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.745826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.162806 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.472 local terms energy: -149.326293 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -534.306175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.306175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.564525 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.005 local terms energy: -132.702432 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -47.378 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: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -474.160717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.160717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.569638 (E_RNA) where: Base-Base interactions energy: -352.217 where: short stacking energy: -128.987 Base-Backbone interact. energy: 2.639 local terms energy: -125.991518 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -436.694763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.694763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.052280 (E_RNA) where: Base-Base interactions energy: -328.120 where: short stacking energy: -121.780 Base-Backbone interact. energy: -0.255 local terms energy: -109.676883 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -421.646034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.646034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.484912 (E_RNA) where: Base-Base interactions energy: -311.971 where: short stacking energy: -118.350 Base-Backbone interact. energy: -0.089 local terms energy: -115.424925 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -578.929339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.929339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.060880 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.022 local terms energy: -168.871305 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -50.253 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: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -573.535866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.535866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603155 (E_RNA) where: Base-Base interactions energy: -416.787 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.001 local terms energy: -156.815428 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.987 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: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -564.944365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.944365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.970359 (E_RNA) where: Base-Base interactions energy: -405.764 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.579 local terms energy: -158.627599 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -570.951468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.951468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.254895 (E_RNA) where: Base-Base interactions energy: -410.796 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.216 local terms energy: -160.242815 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -555.721199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.721199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430374 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.017 local terms energy: -158.987137 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.709 (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: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -541.536316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.536316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.773995 (E_RNA) where: Base-Base interactions energy: -393.098 where: short stacking energy: -150.932 Base-Backbone interact. energy: -0.130 local terms energy: -148.546068 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -45.312 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: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -529.938870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.938870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.400420 (E_RNA) where: Base-Base interactions energy: -386.360 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.866 local terms energy: -143.174818 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -470.035649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.035649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.636062 (E_RNA) where: Base-Base interactions energy: -343.095 where: short stacking energy: -127.535 Base-Backbone interact. energy: -0.872 local terms energy: -129.669722 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -456.162350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.162350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.750027 (E_RNA) where: Base-Base interactions energy: -337.669 where: short stacking energy: -129.387 Base-Backbone interact. energy: 0.539 local terms energy: -123.708002 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -441.057416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.057416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.106601 (E_RNA) where: Base-Base interactions energy: -323.203 where: short stacking energy: -115.265 Base-Backbone interact. energy: -0.202 local terms energy: -118.702076 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -571.547995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.547995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.862393 (E_RNA) where: Base-Base interactions energy: -415.412 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.175 local terms energy: -156.274994 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -47.126 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: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -580.099227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.423638 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.007 local terms energy: -160.759556 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -44.197 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: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -569.086759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.086759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.199065 (E_RNA) where: Base-Base interactions energy: -411.446 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.006 local terms energy: -158.624243 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -565.348717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.348717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.528247 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.672 local terms energy: -158.658814 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -46.866 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: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -555.629883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.629883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.862266 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.003 local terms energy: -151.005707 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -538.941248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.941248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.655854 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.005 local terms energy: -145.539235 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -44.749 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: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -530.383279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.383279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.804513 (E_RNA) where: Base-Base interactions energy: -390.113 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.112 local terms energy: -140.579618 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -468.358773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.358773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.262379 (E_RNA) where: Base-Base interactions energy: -339.339 where: short stacking energy: -116.918 Base-Backbone interact. energy: 1.739 local terms energy: -133.662995 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -475.082678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.082678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.754020 (E_RNA) where: Base-Base interactions energy: -343.331 where: short stacking energy: -121.586 Base-Backbone interact. energy: -1.095 local terms energy: -132.328162 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -448.607284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.607284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.271856 (E_RNA) where: Base-Base interactions energy: -316.814 where: short stacking energy: -116.116 Base-Backbone interact. energy: -0.481 local terms energy: -132.976951 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -582.633195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.633195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.719296 (E_RNA) where: Base-Base interactions energy: -409.084 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.654 local terms energy: -172.981009 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -574.283795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.283795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.342289 (E_RNA) where: Base-Base interactions energy: -412.367 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.002 local terms energy: -161.974116 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -46.506 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: 156 Temperature: 1.000000 Total energy: -567.798167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.798167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.853988 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.238 local terms energy: -154.289121 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -556.016334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.016334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.347753 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.239 local terms energy: -146.440049 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -544.369417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.369417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.559328 (E_RNA) where: Base-Base interactions energy: -404.777 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.002 local terms energy: -139.780389 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -46.851 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -544.972118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.972118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.284743 (E_RNA) where: Base-Base interactions energy: -389.017 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.124 local terms energy: -156.143597 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -47.498 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: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -527.782817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.782817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.180302 (E_RNA) where: Base-Base interactions energy: -379.900 where: short stacking energy: -146.216 Base-Backbone interact. energy: -0.128 local terms energy: -148.510772 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -470.458291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.458291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.238237 (E_RNA) where: Base-Base interactions energy: -330.163 where: short stacking energy: -126.733 Base-Backbone interact. energy: -1.967 local terms energy: -144.108698 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -442.361470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.361470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.379183 (E_RNA) where: Base-Base interactions energy: -335.126 where: short stacking energy: -127.797 Base-Backbone interact. energy: 1.039 local terms energy: -115.292358 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -458.278372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.278372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.659883 (E_RNA) where: Base-Base interactions energy: -335.952 where: short stacking energy: -129.486 Base-Backbone interact. energy: -0.696 local terms energy: -126.012137 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -582.376179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.376179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.644907 (E_RNA) where: Base-Base interactions energy: -420.343 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.004 local terms energy: -162.298251 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -50.711 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: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -573.751256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.043975 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.005 local terms energy: -159.188035 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -558.642498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.642498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.993432 (E_RNA) where: Base-Base interactions energy: -406.270 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.001 local terms energy: -152.722067 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -548.487716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.487716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.898531 (E_RNA) where: Base-Base interactions energy: -393.285 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.004 local terms energy: -155.609160 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -551.160445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.160445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647448 (E_RNA) where: Base-Base interactions energy: -399.060 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.304 local terms energy: -152.283326 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -44.915 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: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -537.789713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.789713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.490718 (E_RNA) where: Base-Base interactions energy: -389.851 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.096 local terms energy: -149.609197 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -541.753376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.753376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.491726 (E_RNA) where: Base-Base interactions energy: -400.503 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.001 local terms energy: -142.090583 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -461.083448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.083448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.483047 (E_RNA) where: Base-Base interactions energy: -327.444 where: short stacking energy: -120.077 Base-Backbone interact. energy: -0.644 local terms energy: -135.394838 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -465.189205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.189205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.317558 (E_RNA) where: Base-Base interactions energy: -349.105 where: short stacking energy: -132.837 Base-Backbone interact. energy: 3.424 local terms energy: -121.637408 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -445.494368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.494368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.683407 (E_RNA) where: Base-Base interactions energy: -321.996 where: short stacking energy: -122.605 Base-Backbone interact. energy: -0.242 local terms energy: -129.444683 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -581.886061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.886061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.017110 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.280 local terms energy: -164.012842 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -48.348 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: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -577.017595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.017595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.170178 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.208 local terms energy: -158.803174 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -46.751 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -557.856604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.856604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.103174 (E_RNA) where: Base-Base interactions energy: -405.185 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.001 local terms energy: -152.916299 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -48.033 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: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -546.448269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.448269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.889208 (E_RNA) where: Base-Base interactions energy: -395.935 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.008 local terms energy: -150.945800 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -46.027 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: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -552.665386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.665386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.283043 (E_RNA) where: Base-Base interactions energy: -395.240 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.037 local terms energy: -158.205899 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -537.213169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.213169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.859295 (E_RNA) where: Base-Base interactions energy: -391.515 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.006 local terms energy: -146.338313 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -46.803 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -530.147717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.147717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.469957 (E_RNA) where: Base-Base interactions energy: -399.522 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.022 local terms energy: -132.351108 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -456.799318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.799318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.835388 (E_RNA) where: Base-Base interactions energy: -331.868 where: short stacking energy: -120.973 Base-Backbone interact. energy: -0.201 local terms energy: -127.659316 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -472.275037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.275037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.470254 (E_RNA) where: Base-Base interactions energy: -355.794 where: short stacking energy: -141.502 Base-Backbone interact. energy: 2.642 local terms energy: -124.317634 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -440.337746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.337746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.757063 (E_RNA) where: Base-Base interactions energy: -330.037 where: short stacking energy: -127.914 Base-Backbone interact. energy: -0.199 local terms energy: -114.520382 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -584.007584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.007584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108735 (E_RNA) where: Base-Base interactions energy: -418.495 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.517 local terms energy: -165.095973 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -50.367 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: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -571.491685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.491685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.557621 (E_RNA) where: Base-Base interactions energy: -413.129 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.432 local terms energy: -157.996215 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -564.863267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.863267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.886821 (E_RNA) where: Base-Base interactions energy: -408.370 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.001 local terms energy: -156.515979 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -49.498 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: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -556.644382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.644382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.744100 (E_RNA) where: Base-Base interactions energy: -402.184 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.002 local terms energy: -154.831839 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -546.909244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.909244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.027731 (E_RNA) where: Base-Base interactions energy: -398.408 where: short stacking energy: -150.248 Base-Backbone interact. energy: -0.002 local terms energy: -148.618146 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -549.840258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.840258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877679 (E_RNA) where: Base-Base interactions energy: -406.200 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.289 local terms energy: -143.676558 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -526.172586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.172586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.255042 (E_RNA) where: Base-Base interactions energy: -380.376 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.161 local terms energy: -146.612020 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -477.510698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.510698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.868523 (E_RNA) where: Base-Base interactions energy: -339.792 where: short stacking energy: -131.153 Base-Backbone interact. energy: 0.280 local terms energy: -143.356689 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -445.048282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.048282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.282877 (E_RNA) where: Base-Base interactions energy: -334.491 where: short stacking energy: -123.786 Base-Backbone interact. energy: 2.629 local terms energy: -117.420769 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -509.839870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.839870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.590956 (E_RNA) where: Base-Base interactions energy: -372.120 where: short stacking energy: -141.961 Base-Backbone interact. energy: -0.080 local terms energy: -138.391249 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -41.588 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: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -574.530997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.530997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.684402 (E_RNA) where: Base-Base interactions energy: -414.363 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.011 local terms energy: -160.310338 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.593 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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -579.386578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.386578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.762254 (E_RNA) where: Base-Base interactions energy: -417.518 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.361 local terms energy: -161.883137 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -557.743888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.743888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.229267 (E_RNA) where: Base-Base interactions energy: -399.187 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.122 local terms energy: -158.920952 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.756 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: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -562.691081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.691081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.935344 (E_RNA) where: Base-Base interactions energy: -410.907 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.000 local terms energy: -152.915865 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -547.153366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.153366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.301216 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.002 local terms energy: -148.330071 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -43.991 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: 160 Temperature: 1.150000 Total energy: -536.882631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.882631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.223615 (E_RNA) where: Base-Base interactions energy: -394.515 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.543 local terms energy: -144.695249 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -532.256818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.256818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.572275 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.108 local terms energy: -143.487104 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -465.365900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.365900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.406172 (E_RNA) where: Base-Base interactions energy: -338.832 where: short stacking energy: -127.583 Base-Backbone interact. energy: 0.043 local terms energy: -128.617402 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -515.485369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.485369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.647567 (E_RNA) where: Base-Base interactions energy: -384.446 where: short stacking energy: -148.031 Base-Backbone interact. energy: -0.148 local terms energy: -131.052603 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -47.428 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: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -436.884100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.884100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.927049 (E_RNA) where: Base-Base interactions energy: -310.775 where: short stacking energy: -116.327 Base-Backbone interact. energy: -0.744 local terms energy: -127.781656 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -590.837663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.946980 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.018 local terms energy: -165.337621 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.715 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -576.315292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.315292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.092109 (E_RNA) where: Base-Base interactions energy: -410.934 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.610 local terms energy: -165.548617 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -564.531330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.531330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.684287 (E_RNA) where: Base-Base interactions energy: -414.529 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.041 local terms energy: -151.265050 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -571.562232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.562232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.206737 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.582 local terms energy: -171.190367 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -50.941 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: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -552.680911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.680911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.979317 (E_RNA) where: Base-Base interactions energy: -403.239 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.004 local terms energy: -149.735938 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -534.619618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.619618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.732188 (E_RNA) where: Base-Base interactions energy: -389.671 where: short stacking energy: -142.101 Base-Backbone interact. energy: -0.017 local terms energy: -145.044031 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -542.669624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.669624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.074819 (E_RNA) where: Base-Base interactions energy: -386.600 where: short stacking energy: -155.526 Base-Backbone interact. energy: -0.011 local terms energy: -156.520488 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -529.391928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.391928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.488976 (E_RNA) where: Base-Base interactions energy: -394.622 where: short stacking energy: -149.773 Base-Backbone interact. energy: -0.011 local terms energy: -134.856371 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -42.217 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: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -467.932314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.932314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.676751 (E_RNA) where: Base-Base interactions energy: -348.346 where: short stacking energy: -132.436 Base-Backbone interact. energy: -0.105 local terms energy: -121.225886 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -435.756244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.756244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.849178 (E_RNA) where: Base-Base interactions energy: -326.393 where: short stacking energy: -123.136 Base-Backbone interact. energy: 5.824 local terms energy: -116.556519 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -587.264273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.264273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.068021 (E_RNA) where: Base-Base interactions energy: -421.732 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.123 local terms energy: -166.212528 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.459 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: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -577.472022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.472022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602483 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.241 local terms energy: -154.748923 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -569.665378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.665378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.005712 (E_RNA) where: Base-Base interactions energy: -405.797 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.011 local terms energy: -164.198133 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -549.796778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.796778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.897878 (E_RNA) where: Base-Base interactions energy: -399.899 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.001 local terms energy: -150.284090 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -555.580837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.580837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.352892 (E_RNA) where: Base-Base interactions energy: -395.745 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.046 local terms energy: -160.562185 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -521.767053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.767053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.267303 (E_RNA) where: Base-Base interactions energy: -377.879 where: short stacking energy: -142.817 Base-Backbone interact. energy: -0.227 local terms energy: -144.161672 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -542.082675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.082675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.427103 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.173 local terms energy: -145.458664 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -521.720763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.720763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.025623 (E_RNA) where: Base-Base interactions energy: -382.831 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.287 local terms energy: -138.908210 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -45.108 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: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -441.850408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.850408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.959037 (E_RNA) where: Base-Base interactions energy: -318.607 where: short stacking energy: -119.870 Base-Backbone interact. energy: 0.051 local terms energy: -125.403258 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -452.037696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.037696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.419074 (E_RNA) where: Base-Base interactions energy: -328.256 where: short stacking energy: -122.074 Base-Backbone interact. energy: -0.297 local terms energy: -125.865647 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -582.311122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.311122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.438243 (E_RNA) where: Base-Base interactions energy: -415.739 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.570 local terms energy: -166.129759 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -47.817 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: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -579.207500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.207500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.427504 (E_RNA) where: Base-Base interactions energy: -413.128 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.001 local terms energy: -166.298407 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -52.501 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: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -561.437523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.437523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.463625 (E_RNA) where: Base-Base interactions energy: -401.249 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.144 local terms energy: -160.070982 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -558.532974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.532974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.737481 (E_RNA) where: Base-Base interactions energy: -407.148 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.497 local terms energy: -151.092590 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -542.310963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.310963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.038675 (E_RNA) where: Base-Base interactions energy: -388.205 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.122 local terms energy: -154.712035 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -526.994007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.994007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.343436 (E_RNA) where: Base-Base interactions energy: -383.916 where: short stacking energy: -144.794 Base-Backbone interact. energy: -0.044 local terms energy: -143.382880 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -44.992 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: 163 Temperature: 1.200000 Total energy: -518.621843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.621843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.052602 (E_RNA) where: Base-Base interactions energy: -386.120 where: short stacking energy: -147.720 Base-Backbone interact. energy: -0.223 local terms energy: -132.709174 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -522.036594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.036594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.349356 (E_RNA) where: Base-Base interactions energy: -387.929 where: short stacking energy: -147.653 Base-Backbone interact. energy: -0.010 local terms energy: -134.410516 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -49.110 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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -450.416387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.416387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.328622 (E_RNA) where: Base-Base interactions energy: -314.962 where: short stacking energy: -114.626 Base-Backbone interact. energy: 0.085 local terms energy: -137.451715 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 1.912 (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: 163 Temperature: 1.350000 Total energy: -456.309530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.309530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.302849 (E_RNA) where: Base-Base interactions energy: -339.136 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.420 local terms energy: -118.747349 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -593.694115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.694115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.710194 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.240 local terms energy: -171.325361 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -572.024866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.024866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.051523 (E_RNA) where: Base-Base interactions energy: -415.532 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.025 local terms energy: -156.494589 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -571.723844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.723844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.811131 (E_RNA) where: Base-Base interactions energy: -414.421 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.123 local terms energy: -157.267240 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -559.649599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.649599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.811710 (E_RNA) where: Base-Base interactions energy: -409.655 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.048 local terms energy: -150.621833 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -545.353469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.353469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.493442 (E_RNA) where: Base-Base interactions energy: -387.724 where: short stacking energy: -147.422 Base-Backbone interact. energy: -0.800 local terms energy: -156.984484 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -528.928301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.928301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.344484 (E_RNA) where: Base-Base interactions energy: -391.633 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.028 local terms energy: -137.683083 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -41.838 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: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -543.248691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.248691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.820148 (E_RNA) where: Base-Base interactions energy: -397.019 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.163 local terms energy: -146.637506 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -45.624 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -502.333990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.333990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.637559 (E_RNA) where: Base-Base interactions energy: -378.078 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.008 local terms energy: -124.551082 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -41.881 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: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -455.879333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.879333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.692749 (E_RNA) where: Base-Base interactions energy: -349.798 where: short stacking energy: -134.115 Base-Backbone interact. energy: -0.069 local terms energy: -107.939774 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -8.053 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -419.344168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.344168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.598766 (E_RNA) where: Base-Base interactions energy: -311.952 where: short stacking energy: -113.975 Base-Backbone interact. energy: -0.448 local terms energy: -111.563316 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -583.975831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.975831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.142850 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.001 local terms energy: -164.758160 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -569.674823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.674823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041585 (E_RNA) where: Base-Base interactions energy: -407.823 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.280 local terms energy: -161.938168 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -566.944532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.944532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.038212 (E_RNA) where: Base-Base interactions energy: -409.862 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.009 local terms energy: -157.166971 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -49.010 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: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -555.793887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.793887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.006353 (E_RNA) where: Base-Base interactions energy: -402.721 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.042 local terms energy: -153.445999 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -547.168885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.168885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.639253 (E_RNA) where: Base-Base interactions energy: -400.804 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.239 local terms energy: -146.596455 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -548.446354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.446354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.733293 (E_RNA) where: Base-Base interactions energy: -403.056 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.097 local terms energy: -146.376034 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -530.031271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.031271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.240423 (E_RNA) where: Base-Base interactions energy: -386.158 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.002 local terms energy: -144.080317 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -43.175 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: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -477.289173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.289173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.218296 (E_RNA) where: Base-Base interactions energy: -345.019 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.025 local terms energy: -133.173841 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -37.039 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: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -502.259382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.259382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.368524 (E_RNA) where: Base-Base interactions energy: -365.842 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.101 local terms energy: -137.425588 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -451.207972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.207972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.266239 (E_RNA) where: Base-Base interactions energy: -327.535 where: short stacking energy: -123.115 Base-Backbone interact. energy: -0.374 local terms energy: -126.260103 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -581.534994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.534994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.615080 (E_RNA) where: Base-Base interactions energy: -418.462 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.053 local terms energy: -163.099449 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -577.370558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.370558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.439640 (E_RNA) where: Base-Base interactions energy: -417.971 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.559 local terms energy: -158.909248 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.596 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: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -561.124092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.124092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.237140 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.033 local terms energy: -148.019840 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -45.845 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: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -569.282255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.282255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.551259 (E_RNA) where: Base-Base interactions energy: -406.000 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.732 local terms energy: -162.819596 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -551.326281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.326281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.476665 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.024 local terms energy: -145.294900 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -550.708659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.708659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.886499 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.177 local terms energy: -147.262617 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.178 (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: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -536.518653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.518653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.633977 (E_RNA) where: Base-Base interactions energy: -386.579 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.051 local terms energy: -150.003724 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -41.666 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: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -478.867383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.867383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.564501 (E_RNA) where: Base-Base interactions energy: -354.075 where: short stacking energy: -124.377 Base-Backbone interact. energy: -0.016 local terms energy: -126.317584 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -502.714624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.714624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.934249 (E_RNA) where: Base-Base interactions energy: -379.791 where: short stacking energy: -143.563 Base-Backbone interact. energy: -0.286 local terms energy: -123.224148 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -433.959854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.959854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.363549 (E_RNA) where: Base-Base interactions energy: -321.227 where: short stacking energy: -120.923 Base-Backbone interact. energy: -0.196 local terms energy: -118.940547 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -576.760956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.760956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.810160 (E_RNA) where: Base-Base interactions energy: -419.285 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.158 local terms energy: -157.367330 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.894 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: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -574.112767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.112767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.371567 (E_RNA) where: Base-Base interactions energy: -413.805 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.156 local terms energy: -160.502347 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.259 (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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -563.637974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.637974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.800767 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.256 local terms energy: -156.509004 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -554.663426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.663426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.062886 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.041 local terms energy: -148.877500 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -45.922 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: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -552.236601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.236601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.428479 (E_RNA) where: Base-Base interactions energy: -399.970 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.160 local terms energy: -152.298376 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -48.603 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: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -549.955159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.955159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.289399 (E_RNA) where: Base-Base interactions energy: -400.073 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.003 local terms energy: -150.213629 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -46.756 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: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -538.335590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.335590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.549315 (E_RNA) where: Base-Base interactions energy: -384.308 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.000 local terms energy: -154.990118 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -517.265522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.265522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.665051 (E_RNA) where: Base-Base interactions energy: -386.084 where: short stacking energy: -147.840 Base-Backbone interact. energy: -0.245 local terms energy: -133.746549 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -463.759417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.759417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.160131 (E_RNA) where: Base-Base interactions energy: -349.565 where: short stacking energy: -125.030 Base-Backbone interact. energy: -0.815 local terms energy: -114.944594 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -436.653216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.653216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.225340 (E_RNA) where: Base-Base interactions energy: -320.285 where: short stacking energy: -115.872 Base-Backbone interact. energy: -0.424 local terms energy: -117.517212 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -33.053 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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -582.110861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.110861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.247109 (E_RNA) where: Base-Base interactions energy: -414.404 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.001 local terms energy: -167.841948 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -49.519 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: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -565.088141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.088141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.113311 (E_RNA) where: Base-Base interactions energy: -415.330 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.055 local terms energy: -149.728907 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -555.227602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.227602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.611675 (E_RNA) where: Base-Base interactions energy: -397.299 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.122 local terms energy: -158.191066 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -577.882789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.882789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045546 (E_RNA) where: Base-Base interactions energy: -415.885 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.296 local terms energy: -161.897361 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -555.384408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.384408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.567692 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.000 local terms energy: -147.457157 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -46.508 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: 168 Temperature: 1.150000 Total energy: -553.826865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.826865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.091906 (E_RNA) where: Base-Base interactions energy: -409.547 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.007 local terms energy: -144.538205 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -539.765211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.765211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.988808 (E_RNA) where: Base-Base interactions energy: -392.170 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.048 local terms energy: -147.771770 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -540.891801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.891801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.277490 (E_RNA) where: Base-Base interactions energy: -388.538 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.649 local terms energy: -152.090766 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -469.843244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.843244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.699013 (E_RNA) where: Base-Base interactions energy: -336.558 where: short stacking energy: -127.483 Base-Backbone interact. energy: -0.291 local terms energy: -135.849625 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -463.466802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.466802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.729298 (E_RNA) where: Base-Base interactions energy: -353.500 where: short stacking energy: -131.218 Base-Backbone interact. energy: -0.055 local terms energy: -113.173460 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 3.262 (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: 169 Temperature: 0.900000 Total energy: -582.871708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.871708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915607 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.000 local terms energy: -161.517362 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -570.137474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.137474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.179116 (E_RNA) where: Base-Base interactions energy: -406.260 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.124 local terms energy: -164.659440 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -559.744585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.744585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.001494 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.001 local terms energy: -144.642277 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -48.223 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: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -562.417530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.417530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.846594 (E_RNA) where: Base-Base interactions energy: -405.303 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.000 local terms energy: -157.543110 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -48.494 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: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -556.123161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.123161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.216133 (E_RNA) where: Base-Base interactions energy: -395.550 where: short stacking energy: -158.326 Base-Backbone interact. energy: -0.041 local terms energy: -161.880488 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -539.472164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.472164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.697343 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.001 local terms energy: -139.615958 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -531.479732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.479732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.033426 (E_RNA) where: Base-Base interactions energy: -385.337 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.049 local terms energy: -146.647891 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -44.998 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: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -522.049155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.049155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.380715 (E_RNA) where: Base-Base interactions energy: -382.082 where: short stacking energy: -144.188 Base-Backbone interact. energy: -0.380 local terms energy: -139.918221 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -44.695 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: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -456.076921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.076921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.683313 (E_RNA) where: Base-Base interactions energy: -340.511 where: short stacking energy: -126.879 Base-Backbone interact. energy: -0.213 local terms energy: -119.547555 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -454.474014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.474014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.300175 (E_RNA) where: Base-Base interactions energy: -336.786 where: short stacking energy: -122.732 Base-Backbone interact. energy: 0.890 local terms energy: -122.221583 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -573.628676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.628676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.721074 (E_RNA) where: Base-Base interactions energy: -419.200 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.001 local terms energy: -154.671882 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -569.957537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.957537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.064503 (E_RNA) where: Base-Base interactions energy: -411.341 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.003 local terms energy: -158.720870 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -571.507385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.507385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.757813 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.123 local terms energy: -154.878575 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -47.491 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: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -553.427811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.427811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.669785 (E_RNA) where: Base-Base interactions energy: -405.135 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.446 local terms energy: -148.089088 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -47.219 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: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -559.369358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.369358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.693615 (E_RNA) where: Base-Base interactions energy: -414.749 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.001 local terms energy: -144.943195 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -549.587589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.587589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.929981 (E_RNA) where: Base-Base interactions energy: -398.523 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.003 local terms energy: -151.446163 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -511.130479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.130479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.304979 (E_RNA) where: Base-Base interactions energy: -369.975 where: short stacking energy: -139.931 Base-Backbone interact. energy: -0.137 local terms energy: -141.192451 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -533.901752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.901752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.210813 (E_RNA) where: Base-Base interactions energy: -390.860 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.007 local terms energy: -143.343995 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -44.434 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: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -453.200164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.200164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.160216 (E_RNA) where: Base-Base interactions energy: -330.989 where: short stacking energy: -120.805 Base-Backbone interact. energy: -0.295 local terms energy: -125.259499 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -436.671713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.671713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.158949 (E_RNA) where: Base-Base interactions energy: -313.506 where: short stacking energy: -114.904 Base-Backbone interact. energy: -0.243 local terms energy: -128.410222 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -584.564613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.564613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.711231 (E_RNA) where: Base-Base interactions energy: -433.685 where: short stacking energy: -173.095 Base-Backbone interact. energy: -0.002 local terms energy: -151.024373 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -49.655 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: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -561.351020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.351020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.821099 (E_RNA) where: Base-Base interactions energy: -402.398 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.008 local terms energy: -159.415382 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -565.133485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.133485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.334157 (E_RNA) where: Base-Base interactions energy: -408.463 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.085 local terms energy: -156.785509 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -49.384 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: 171 Temperature: 1.050000 Total energy: -567.952872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.952872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.389011 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.001 local terms energy: -153.614420 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -553.172717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.172717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.625819 (E_RNA) where: Base-Base interactions energy: -403.114 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.046 local terms energy: -150.465335 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -534.747820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.747820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.901135 (E_RNA) where: Base-Base interactions energy: -390.638 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.067 local terms energy: -144.196024 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -44.109 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: 171 Temperature: 1.200000 Total energy: -536.128098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.128098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.208897 (E_RNA) where: Base-Base interactions energy: -397.113 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.134 local terms energy: -139.479876 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -526.865320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.865320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.148503 (E_RNA) where: Base-Base interactions energy: -380.853 where: short stacking energy: -152.635 Base-Backbone interact. energy: -0.002 local terms energy: -146.293322 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -43.147 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: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -455.039129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.039129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.289430 (E_RNA) where: Base-Base interactions energy: -328.410 where: short stacking energy: -121.324 Base-Backbone interact. energy: 0.530 local terms energy: -128.410254 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -433.082770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.082770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.408746 (E_RNA) where: Base-Base interactions energy: -306.513 where: short stacking energy: -105.786 Base-Backbone interact. energy: -0.135 local terms energy: -127.760246 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -585.071910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.071910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.171291 (E_RNA) where: Base-Base interactions energy: -421.452 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.240 local terms energy: -163.479935 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -566.230454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.230454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.317708 (E_RNA) where: Base-Base interactions energy: -407.985 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.003 local terms energy: -158.329576 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -549.792372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.792372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.939325 (E_RNA) where: Base-Base interactions energy: -401.324 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.252 local terms energy: -148.363079 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -554.057742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.312636 (E_RNA) where: Base-Base interactions energy: -405.183 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.106 local terms energy: -149.023246 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -46.241 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: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -552.767263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.767263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.018073 (E_RNA) where: Base-Base interactions energy: -405.286 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.322 local terms energy: -147.625914 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -542.570331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.570331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.075582 (E_RNA) where: Base-Base interactions energy: -402.193 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.045 local terms energy: -140.837520 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -50.072 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -536.548399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.548399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.162779 (E_RNA) where: Base-Base interactions energy: -387.803 where: short stacking energy: -148.623 Base-Backbone interact. energy: 0.093 local terms energy: -150.122930 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -533.493980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.493980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.690306 (E_RNA) where: Base-Base interactions energy: -401.236 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.044 local terms energy: -134.400845 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -466.255753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.255753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.476166 (E_RNA) where: Base-Base interactions energy: -325.470 where: short stacking energy: -123.438 Base-Backbone interact. energy: 2.088 local terms energy: -145.094505 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -473.091003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.091003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.450358 (E_RNA) where: Base-Base interactions energy: -356.658 where: short stacking energy: -134.440 Base-Backbone interact. energy: 3.231 local terms energy: -124.023646 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -581.231650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.231650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299815 (E_RNA) where: Base-Base interactions energy: -411.174 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.001 local terms energy: -170.124898 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -48.708 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: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -562.042074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.042074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.329273 (E_RNA) where: Base-Base interactions energy: -406.299 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.003 local terms energy: -156.027116 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -565.996586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.178643 (E_RNA) where: Base-Base interactions energy: -415.887 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.011 local terms energy: -150.280660 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.026 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: 173 Temperature: 1.050000 Total energy: -550.044031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.044031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.604653 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.131 local terms energy: -154.688916 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -548.861080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.861080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.394109 (E_RNA) where: Base-Base interactions energy: -395.809 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.049 local terms energy: -153.535704 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -532.994546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.994546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.382452 (E_RNA) where: Base-Base interactions energy: -389.213 where: short stacking energy: -154.303 Base-Backbone interact. energy: -0.425 local terms energy: -143.835925 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -537.028580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.028580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.310344 (E_RNA) where: Base-Base interactions energy: -388.555 where: short stacking energy: -152.498 Base-Backbone interact. energy: 1.644 local terms energy: -150.633090 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -534.418552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.418552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.860974 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -147.709 Base-Backbone interact. energy: -0.022 local terms energy: -153.084237 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -463.287966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.287966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.933689 (E_RNA) where: Base-Base interactions energy: -347.152 where: short stacking energy: -130.397 Base-Backbone interact. energy: 2.224 local terms energy: -126.450300 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -480.485779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.485779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.029335 (E_RNA) where: Base-Base interactions energy: -348.040 where: short stacking energy: -127.682 Base-Backbone interact. energy: -0.017 local terms energy: -132.973211 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -36.943 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: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -582.951104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.951104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.065323 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.052 local terms energy: -160.839789 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.250 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: 174 Temperature: 0.950000 Total energy: -578.555975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.555975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.675663 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.007 local terms energy: -159.677385 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -567.606594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.606594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.756798 (E_RNA) where: Base-Base interactions energy: -410.240 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.003 local terms energy: -157.513975 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -555.569516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.569516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.657546 (E_RNA) where: Base-Base interactions energy: -402.172 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.005 local terms energy: -153.480260 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -43.372 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: 174 Temperature: 1.100000 Total energy: -556.198564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.198564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.582833 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.122 local terms energy: -150.736591 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.934 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: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -527.493495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.493495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.124192 (E_RNA) where: Base-Base interactions energy: -380.629 where: short stacking energy: -140.977 Base-Backbone interact. energy: -0.651 local terms energy: -146.844372 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -540.091347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.091347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.347283 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.033 local terms energy: -143.997849 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -43.245 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: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -512.684082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.684082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.162882 (E_RNA) where: Base-Base interactions energy: -378.236 where: short stacking energy: -140.543 Base-Backbone interact. energy: 0.701 local terms energy: -135.628039 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -43.222 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: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -510.869465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.869465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.366354 (E_RNA) where: Base-Base interactions energy: -380.908 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.002 local terms energy: -130.649119 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -463.215463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.215463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.258769 (E_RNA) where: Base-Base interactions energy: -340.554 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.363 local terms energy: -128.342187 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 6.043 (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: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -580.834819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.834819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899750 (E_RNA) where: Base-Base interactions energy: -416.389 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.006 local terms energy: -164.504904 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -48.337 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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -569.920165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.920165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136942 (E_RNA) where: Base-Base interactions energy: -404.643 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.043 local terms energy: -165.450962 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -45.527 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: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -565.046594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.046594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.339816 (E_RNA) where: Base-Base interactions energy: -408.469 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.009 local terms energy: -156.861422 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.776 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -553.622071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.622071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.709173 (E_RNA) where: Base-Base interactions energy: -406.576 where: short stacking energy: -164.023 Base-Backbone interact. energy: 0.774 local terms energy: -147.906369 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -46.557 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: 175 Temperature: 1.100000 Total energy: -544.488208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.488208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.754815 (E_RNA) where: Base-Base interactions energy: -396.252 where: short stacking energy: -158.830 Base-Backbone interact. energy: 1.459 local terms energy: -149.962272 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -47.273 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: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -535.327589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.327589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.172139 (E_RNA) where: Base-Base interactions energy: -393.813 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.028 local terms energy: -143.465226 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -530.090456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.090456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.383418 (E_RNA) where: Base-Base interactions energy: -387.076 where: short stacking energy: -150.090 Base-Backbone interact. energy: -0.096 local terms energy: -143.210628 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -43.496 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: 175 Temperature: 1.250000 Total energy: -515.442017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.442017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.781991 (E_RNA) where: Base-Base interactions energy: -371.224 where: short stacking energy: -144.416 Base-Backbone interact. energy: -0.236 local terms energy: -144.322199 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -42.729 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: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -520.327932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.327932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.843549 (E_RNA) where: Base-Base interactions energy: -377.691 where: short stacking energy: -155.158 Base-Backbone interact. energy: -0.085 local terms energy: -143.879992 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -474.784758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.784758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.145907 (E_RNA) where: Base-Base interactions energy: -345.823 where: short stacking energy: -135.824 Base-Backbone interact. energy: 1.926 local terms energy: -137.249116 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -580.279738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.279738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.478421 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.636 local terms energy: -157.293503 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -49.344 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: 176 Temperature: 0.950000 Total energy: -575.837458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.837458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.940610 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.091 local terms energy: -162.979133 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -568.469930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.469930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.730868 (E_RNA) where: Base-Base interactions energy: -406.327 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.003 local terms energy: -163.212979 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -556.676636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.676636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.766492 (E_RNA) where: Base-Base interactions energy: -397.860 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.481 local terms energy: -158.425583 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -46.384 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: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -552.729014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.729014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.300941 (E_RNA) where: Base-Base interactions energy: -396.010 where: short stacking energy: -152.386 Base-Backbone interact. energy: 0.517 local terms energy: -157.807932 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -44.057 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: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -544.511724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.511724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.753691 (E_RNA) where: Base-Base interactions energy: -395.800 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.041 local terms energy: -148.926950 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -522.454001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.454001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.990751 (E_RNA) where: Base-Base interactions energy: -379.092 where: short stacking energy: -143.504 Base-Backbone interact. energy: -0.006 local terms energy: -143.892934 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -47.262 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: 176 Temperature: 1.250000 Total energy: -515.466304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.466304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.169344 (E_RNA) where: Base-Base interactions energy: -378.854 where: short stacking energy: -138.231 Base-Backbone interact. energy: -0.191 local terms energy: -137.404160 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -470.196016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.196016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.385856 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -118.320 Base-Backbone interact. energy: -1.403 local terms energy: -141.871193 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -503.899590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.899590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.968038 (E_RNA) where: Base-Base interactions energy: -363.426 where: short stacking energy: -138.216 Base-Backbone interact. energy: 1.821 local terms energy: -143.362943 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -581.017612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.017612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.270079 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.228 local terms energy: -161.486904 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -48.210 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: 177 Temperature: 0.950000 Total energy: -575.447992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.447992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.614388 (E_RNA) where: Base-Base interactions energy: -417.893 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.006 local terms energy: -157.716130 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -562.740968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.740968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.887082 (E_RNA) where: Base-Base interactions energy: -402.437 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.003 local terms energy: -160.446888 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -51.345 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: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -553.899156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.899156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.252722 (E_RNA) where: Base-Base interactions energy: -402.938 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.023 local terms energy: -151.292521 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -46.066 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: 177 Temperature: 1.100000 Total energy: -546.061370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.061370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.421265 (E_RNA) where: Base-Base interactions energy: -397.173 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.356 local terms energy: -150.378837 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -544.740871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.740871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.880256 (E_RNA) where: Base-Base interactions energy: -403.063 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.020 local terms energy: -141.797939 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -46.288 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: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -531.014662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.014662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.214391 (E_RNA) where: Base-Base interactions energy: -393.231 where: short stacking energy: -149.290 Base-Backbone interact. energy: -0.323 local terms energy: -137.660536 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -511.548907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.548907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.755131 (E_RNA) where: Base-Base interactions energy: -373.359 where: short stacking energy: -139.234 Base-Backbone interact. energy: -0.593 local terms energy: -138.321138 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -446.929914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.929914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.524080 (E_RNA) where: Base-Base interactions energy: -325.916 where: short stacking energy: -119.730 Base-Backbone interact. energy: -0.026 local terms energy: -123.650814 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -504.565012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.565012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.036772 (E_RNA) where: Base-Base interactions energy: -372.713 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.052 local terms energy: -132.271563 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -41.762 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: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -579.268130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.268130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.566601 (E_RNA) where: Base-Base interactions energy: -414.406 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.157 local terms energy: -165.003834 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.801 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: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -573.317505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.317505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665506 (E_RNA) where: Base-Base interactions energy: -418.421 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.001 local terms energy: -155.243401 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -562.586293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.586293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.691244 (E_RNA) where: Base-Base interactions energy: -411.157 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.225 local terms energy: -151.309452 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -537.109391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.109391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.222658 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.001 local terms energy: -139.551497 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -549.549570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.549570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.107702 (E_RNA) where: Base-Base interactions energy: -397.638 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.016 local terms energy: -152.453707 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -46.954 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: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -534.546754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.546754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.690144 (E_RNA) where: Base-Base interactions energy: -392.973 where: short stacking energy: -148.692 Base-Backbone interact. energy: -0.034 local terms energy: -141.892804 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -527.013350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.013350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.163485 (E_RNA) where: Base-Base interactions energy: -383.318 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.165 local terms energy: -143.679908 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -526.775385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.775385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.182018 (E_RNA) where: Base-Base interactions energy: -390.198 where: short stacking energy: -151.457 Base-Backbone interact. energy: -0.268 local terms energy: -136.715913 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -42.285 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: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -503.828213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.828213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.100923 (E_RNA) where: Base-Base interactions energy: -377.749 where: short stacking energy: -143.690 Base-Backbone interact. energy: 3.011 local terms energy: -133.724606 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -447.036816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.036816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.196664 (E_RNA) where: Base-Base interactions energy: -337.605 where: short stacking energy: -129.675 Base-Backbone interact. energy: 3.608 local terms energy: -117.200272 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -573.400358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.400358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.627097 (E_RNA) where: Base-Base interactions energy: -413.901 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.016 local terms energy: -159.709720 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -47.382 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: 179 Temperature: 0.950000 Total energy: -575.286182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.286182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.410753 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.002 local terms energy: -161.696372 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -50.337 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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -570.456672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.456672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.659538 (E_RNA) where: Base-Base interactions energy: -404.333 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.614 local terms energy: -165.712575 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -47.585 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: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -561.316157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.316157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.846520 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.246 local terms energy: -150.829627 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -541.783978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.783978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.988359 (E_RNA) where: Base-Base interactions energy: -395.622 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.002 local terms energy: -146.363891 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -535.785016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.785016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.024584 (E_RNA) where: Base-Base interactions energy: -391.379 where: short stacking energy: -150.232 Base-Backbone interact. energy: 0.812 local terms energy: -145.474751 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -525.569292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.569292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.724516 (E_RNA) where: Base-Base interactions energy: -388.104 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.301 local terms energy: -137.531289 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 0.155 (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: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -525.616873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.616873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.991460 (E_RNA) where: Base-Base interactions energy: -386.919 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.010 local terms energy: -141.819197 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -521.647962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.647962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.811796 (E_RNA) where: Base-Base interactions energy: -387.913 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.402 local terms energy: -133.496794 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -46.898 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: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -441.854690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.854690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.401653 (E_RNA) where: Base-Base interactions energy: -330.049 where: short stacking energy: -121.796 Base-Backbone interact. energy: -1.395 local terms energy: -111.957116 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 1.547 (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: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -576.576621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.576621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.769437 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.035 local terms energy: -161.880669 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -579.580456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.580456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.703868 (E_RNA) where: Base-Base interactions energy: -416.670 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.000 local terms energy: -163.033110 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -47.402 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: 180 Temperature: 1.000000 Total energy: -571.158051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.158051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.286816 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.027 local terms energy: -160.833781 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -49.752 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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -564.958272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.958272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.090516 (E_RNA) where: Base-Base interactions energy: -411.942 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.157 local terms energy: -152.991177 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -540.783414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.783414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.201155 (E_RNA) where: Base-Base interactions energy: -398.262 where: short stacking energy: -148.948 Base-Backbone interact. energy: -0.031 local terms energy: -150.380264 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -525.855995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.855995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.199668 (E_RNA) where: Base-Base interactions energy: -382.884 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.104 local terms energy: -144.551224 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -536.242385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.242385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.593324 (E_RNA) where: Base-Base interactions energy: -395.791 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.245 local terms energy: -140.713135 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -503.490021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.490021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.167378 (E_RNA) where: Base-Base interactions energy: -377.172 where: short stacking energy: -142.686 Base-Backbone interact. energy: 0.679 local terms energy: -128.065159 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -526.077286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.077286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.629125 (E_RNA) where: Base-Base interactions energy: -385.607 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.200 local terms energy: -140.822540 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -46.110 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -448.896165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.896165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.337233 (E_RNA) where: Base-Base interactions energy: -327.129 where: short stacking energy: -122.442 Base-Backbone interact. energy: -0.186 local terms energy: -123.022172 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -584.231916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.231916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.401179 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.001 local terms energy: -163.856581 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -565.635250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.635250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.921198 (E_RNA) where: Base-Base interactions energy: -414.795 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.007 local terms energy: -151.119769 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -573.265549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.265549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.368283 (E_RNA) where: Base-Base interactions energy: -416.019 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.001 local terms energy: -157.348673 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -50.195 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: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -561.860279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.860279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.124526 (E_RNA) where: Base-Base interactions energy: -407.406 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.001 local terms energy: -154.718111 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -51.080 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: 181 Temperature: 1.100000 Total energy: -544.718350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.718350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.210740 (E_RNA) where: Base-Base interactions energy: -393.011 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.117 local terms energy: -154.751499 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -542.061420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.061420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.167329 (E_RNA) where: Base-Base interactions energy: -395.039 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.011 local terms energy: -147.116795 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -541.619965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.619965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.078487 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.071 local terms energy: -148.484650 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -43.749 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: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -531.910344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.910344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.088362 (E_RNA) where: Base-Base interactions energy: -388.638 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.008 local terms energy: -143.451094 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -496.545001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.545001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.175964 (E_RNA) where: Base-Base interactions energy: -366.772 where: short stacking energy: -137.748 Base-Backbone interact. energy: -0.186 local terms energy: -131.909348 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -458.893417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.893417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.592337 (E_RNA) where: Base-Base interactions energy: -338.432 where: short stacking energy: -123.796 Base-Backbone interact. energy: -0.359 local terms energy: -121.801830 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -578.271735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.271735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.499989 (E_RNA) where: Base-Base interactions energy: -409.719 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.158 local terms energy: -168.623297 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -576.942995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.942995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.266268 (E_RNA) where: Base-Base interactions energy: -417.708 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.460 local terms energy: -159.098096 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -50.375 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: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -561.071387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.071387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.625664 (E_RNA) where: Base-Base interactions energy: -408.840 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.014 local terms energy: -152.771060 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -556.951994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.951994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.339410 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -159.611 Base-Backbone interact. energy: 0.124 local terms energy: -155.583763 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -563.515091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.515091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.249335 (E_RNA) where: Base-Base interactions energy: -403.844 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.028 local terms energy: -160.982296 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -544.724037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.724037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.206845 (E_RNA) where: Base-Base interactions energy: -393.218 where: short stacking energy: -152.176 Base-Backbone interact. energy: -0.038 local terms energy: -151.950230 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -544.747119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.747119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.934155 (E_RNA) where: Base-Base interactions energy: -407.270 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.001 local terms energy: -137.662887 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -45.443 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: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -521.866263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.866263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.013758 (E_RNA) where: Base-Base interactions energy: -376.808 where: short stacking energy: -143.312 Base-Backbone interact. energy: -0.010 local terms energy: -146.534824 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -464.591547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.591547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.018135 (E_RNA) where: Base-Base interactions energy: -351.901 where: short stacking energy: -131.376 Base-Backbone interact. energy: 2.479 local terms energy: -116.595568 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -508.081288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.081288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.834344 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.012 local terms energy: -137.417567 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -580.258642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.258642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.531857 (E_RNA) where: Base-Base interactions energy: -407.954 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.001 local terms energy: -172.577164 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -575.271489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.271489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.518042 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.001 local terms energy: -153.903520 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -562.566266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.240170 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.001 local terms energy: -146.908826 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.180 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: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -565.922708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.922708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.347044 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.159 local terms energy: -154.189862 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -543.426274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.426274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.709941 (E_RNA) where: Base-Base interactions energy: -392.107 where: short stacking energy: -147.015 Base-Backbone interact. energy: -0.046 local terms energy: -153.265751 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -551.449778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.449778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.577186 (E_RNA) where: Base-Base interactions energy: -401.807 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.002 local terms energy: -149.768207 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -531.894491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.894491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.117114 (E_RNA) where: Base-Base interactions energy: -384.836 where: short stacking energy: -151.081 Base-Backbone interact. energy: 0.282 local terms energy: -147.563190 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -42.652 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: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -467.998439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.998439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.064933 (E_RNA) where: Base-Base interactions energy: -340.637 where: short stacking energy: -130.219 Base-Backbone interact. energy: 1.848 local terms energy: -132.276287 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -523.419030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.419030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.895593 (E_RNA) where: Base-Base interactions energy: -383.672 where: short stacking energy: -151.205 Base-Backbone interact. energy: -0.017 local terms energy: -140.206467 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -518.698718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.698718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.850223 (E_RNA) where: Base-Base interactions energy: -377.029 where: short stacking energy: -145.893 Base-Backbone interact. energy: -0.329 local terms energy: -142.070640 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -591.795780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.075895 (E_RNA) where: Base-Base interactions energy: -424.252 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.010 local terms energy: -167.814488 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -574.970552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.970552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.208150 (E_RNA) where: Base-Base interactions energy: -415.838 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.000 local terms energy: -159.369387 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -579.998729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.998729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.144079 (E_RNA) where: Base-Base interactions energy: -410.346 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.001 local terms energy: -169.796935 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -48.841 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: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -563.072382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.072382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.340215 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.001 local terms energy: -158.272337 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.830 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: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -553.290002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.290002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.628364 (E_RNA) where: Base-Base interactions energy: -400.312 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.884 local terms energy: -152.431797 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -44.528 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: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -533.417513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.417513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.140796 (E_RNA) where: Base-Base interactions energy: -386.733 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.059 local terms energy: -147.348727 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -45.110 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: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -534.782576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.782576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.159172 (E_RNA) where: Base-Base interactions energy: -381.929 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.056 local terms energy: -153.335651 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -462.192817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.192817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.641265 (E_RNA) where: Base-Base interactions energy: -339.130 where: short stacking energy: -123.037 Base-Backbone interact. energy: 2.674 local terms energy: -126.225810 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -532.489203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.489203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.665813 (E_RNA) where: Base-Base interactions energy: -389.582 where: short stacking energy: -148.569 Base-Backbone interact. energy: 0.687 local terms energy: -143.770855 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -46.045 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: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -514.517939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.517939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.898070 (E_RNA) where: Base-Base interactions energy: -381.655 where: short stacking energy: -147.615 Base-Backbone interact. energy: -0.005 local terms energy: -133.367223 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -579.859038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.992007 (E_RNA) where: Base-Base interactions energy: -422.300 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.710 local terms energy: -156.996192 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -578.022933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.022933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.180365 (E_RNA) where: Base-Base interactions energy: -420.014 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.003 local terms energy: -158.163230 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -565.383525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.383525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.745569 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.279 local terms energy: -161.929853 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -563.958201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.958201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.172974 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -153.506 Base-Backbone interact. energy: -0.002 local terms energy: -161.195519 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -48.914 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: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -562.420110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.420110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.708209 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.402 local terms energy: -151.977819 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -528.459848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.459848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.765776 (E_RNA) where: Base-Base interactions energy: -382.340 where: short stacking energy: -146.386 Base-Backbone interact. energy: 0.052 local terms energy: -146.478069 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -43.929 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: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -535.264771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.264771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.409869 (E_RNA) where: Base-Base interactions energy: -394.384 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.157 local terms energy: -140.868932 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -44.863 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: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -512.857659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.857659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.629471 (E_RNA) where: Base-Base interactions energy: -371.260 where: short stacking energy: -141.931 Base-Backbone interact. energy: -0.109 local terms energy: -142.260835 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -456.849271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.849271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.119570 (E_RNA) where: Base-Base interactions energy: -338.188 where: short stacking energy: -130.328 Base-Backbone interact. energy: -0.705 local terms energy: -120.315636 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -503.572029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.572029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.840521 (E_RNA) where: Base-Base interactions energy: -380.234 where: short stacking energy: -145.465 Base-Backbone interact. energy: 0.488 local terms energy: -124.390511 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -585.580631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.580631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.756657 (E_RNA) where: Base-Base interactions energy: -412.452 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.000 local terms energy: -173.761654 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -568.131708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.131708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.279043 (E_RNA) where: Base-Base interactions energy: -413.346 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.034 local terms energy: -156.426414 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -569.098746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.098746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.164172 (E_RNA) where: Base-Base interactions energy: -404.623 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.004 local terms energy: -164.537127 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -551.223216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.223216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.486522 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.150 local terms energy: -148.166780 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -43.739 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: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -544.273578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.273578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.603117 (E_RNA) where: Base-Base interactions energy: -391.976 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.108 local terms energy: -152.980915 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -546.110376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.110376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.441454 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.028 local terms energy: -146.146086 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -522.659758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.659758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.805308 (E_RNA) where: Base-Base interactions energy: -384.615 where: short stacking energy: -151.207 Base-Backbone interact. energy: -0.016 local terms energy: -141.561479 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.387 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -519.059346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.059346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.225994 (E_RNA) where: Base-Base interactions energy: -372.251 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.007 local terms energy: -146.968379 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -42.146 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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -505.034966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.034966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.307583 (E_RNA) where: Base-Base interactions energy: -379.136 where: short stacking energy: -149.136 Base-Backbone interact. energy: -0.012 local terms energy: -126.261161 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -433.922443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.922443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.316541 (E_RNA) where: Base-Base interactions energy: -321.077 where: short stacking energy: -123.519 Base-Backbone interact. energy: 1.160 local terms energy: -115.398677 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -587.693750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.693750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.957482 (E_RNA) where: Base-Base interactions energy: -427.393 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.005 local terms energy: -160.926567 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -570.896040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.896040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.633321 (E_RNA) where: Base-Base interactions energy: -410.960 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.014 local terms energy: -160.659286 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -565.805057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.805057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.978773 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.010 local terms energy: -154.473683 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -548.751298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.751298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.810601 (E_RNA) where: Base-Base interactions energy: -398.765 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.001 local terms energy: -150.044808 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -45.424 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: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -550.835116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.835116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.122602 (E_RNA) where: Base-Base interactions energy: -401.725 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.246 local terms energy: -150.061248 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -547.424571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.424571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.615757 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.158 local terms energy: -146.348398 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -43.640 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: 187 Temperature: 1.200000 Total energy: -541.769676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.769676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.066896 (E_RNA) where: Base-Base interactions energy: -392.990 where: short stacking energy: -151.046 Base-Backbone interact. energy: -0.027 local terms energy: -149.050412 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -46.803 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: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -520.670630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.670630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.416196 (E_RNA) where: Base-Base interactions energy: -380.459 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.219 local terms energy: -140.738172 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -514.303752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.303752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.001772 (E_RNA) where: Base-Base interactions energy: -383.477 where: short stacking energy: -144.928 Base-Backbone interact. energy: -0.010 local terms energy: -131.765542 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -409.687315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.687315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.003850 (E_RNA) where: Base-Base interactions energy: -310.813 where: short stacking energy: -109.873 Base-Backbone interact. energy: 0.033 local terms energy: -105.491393 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -581.198917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.198917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.315271 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.665 local terms energy: -163.909574 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -51.150 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -573.159630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.159630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.475378 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.001 local terms energy: -165.145211 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -564.057046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.057046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.137054 (E_RNA) where: Base-Base interactions energy: -406.219 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.001 local terms energy: -157.917652 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -562.518519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.518519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.696372 (E_RNA) where: Base-Base interactions energy: -408.446 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.156 local terms energy: -154.093712 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -535.517981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.517981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.773523 (E_RNA) where: Base-Base interactions energy: -396.102 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.048 local terms energy: -142.213165 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.590 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -539.005398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.005398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.503943 (E_RNA) where: Base-Base interactions energy: -392.519 where: short stacking energy: -151.036 Base-Backbone interact. energy: -0.062 local terms energy: -147.197452 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -546.212558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.212558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.396599 (E_RNA) where: Base-Base interactions energy: -393.882 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.494 local terms energy: -152.020744 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -520.281803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.281803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.145453 (E_RNA) where: Base-Base interactions energy: -377.743 where: short stacking energy: -143.188 Base-Backbone interact. energy: -0.242 local terms energy: -143.160784 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -518.334628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.334628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.433985 (E_RNA) where: Base-Base interactions energy: -369.931 where: short stacking energy: -143.578 Base-Backbone interact. energy: -0.409 local terms energy: -148.093854 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -39.111 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: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -452.176940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.176940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.065543 (E_RNA) where: Base-Base interactions energy: -329.757 where: short stacking energy: -130.504 Base-Backbone interact. energy: 0.685 local terms energy: -124.993872 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -567.778791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.778791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.963566 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.002 local terms energy: -152.721612 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -573.331565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.331565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.774735 (E_RNA) where: Base-Base interactions energy: -413.986 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.001 local terms energy: -159.787922 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -48.633 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: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -573.745342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.745342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.017396 (E_RNA) where: Base-Base interactions energy: -411.078 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.000 local terms energy: -162.938803 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.061 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: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -560.600813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.600813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.063108 (E_RNA) where: Base-Base interactions energy: -404.410 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.020 local terms energy: -156.636889 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -548.256763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.256763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.734873 (E_RNA) where: Base-Base interactions energy: -392.007 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.159 local terms energy: -156.569170 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -538.805691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.805691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.192239 (E_RNA) where: Base-Base interactions energy: -392.996 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.137 local terms energy: -147.653978 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -525.266813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.266813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.902911 (E_RNA) where: Base-Base interactions energy: -382.873 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.126 local terms energy: -142.903700 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -45.237 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: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -513.660823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.660823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.728333 (E_RNA) where: Base-Base interactions energy: -373.330 where: short stacking energy: -142.397 Base-Backbone interact. energy: -0.071 local terms energy: -140.327419 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -42.126 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -513.491716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.491716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.891078 (E_RNA) where: Base-Base interactions energy: -381.062 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.124 local terms energy: -132.705581 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -44.882 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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -480.659775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.659775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.793648 (E_RNA) where: Base-Base interactions energy: -359.937 where: short stacking energy: -131.942 Base-Backbone interact. energy: 0.866 local terms energy: -121.722132 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -36.537 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: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -580.542905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.542905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.972021 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -174.558 Base-Backbone interact. energy: -0.044 local terms energy: -158.380792 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -48.320 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -580.087306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.087306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.216483 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.002 local terms energy: -162.513673 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -558.999143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.999143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.061365 (E_RNA) where: Base-Base interactions energy: -410.559 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.189 local terms energy: -148.313595 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -49.098 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: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -546.474616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.474616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.797726 (E_RNA) where: Base-Base interactions energy: -394.380 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.024 local terms energy: -152.757381 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -542.287265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.287265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.376802 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.019 local terms energy: -148.516621 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -545.750128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.750128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.144113 (E_RNA) where: Base-Base interactions energy: -394.440 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.342 local terms energy: -151.638624 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -522.903181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.903181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.663362 (E_RNA) where: Base-Base interactions energy: -385.612 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.008 local terms energy: -138.043201 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -43.221 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: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -521.106553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.106553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.577109 (E_RNA) where: Base-Base interactions energy: -388.355 where: short stacking energy: -151.317 Base-Backbone interact. energy: 1.164 local terms energy: -134.386020 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -526.211817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.211817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.782201 (E_RNA) where: Base-Base interactions energy: -382.380 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.340 local terms energy: -144.061521 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -433.516023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.516023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.501410 (E_RNA) where: Base-Base interactions energy: -325.558 where: short stacking energy: -131.009 Base-Backbone interact. energy: -0.241 local terms energy: -110.606590 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -573.703278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.703278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.999125 (E_RNA) where: Base-Base interactions energy: -413.288 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.802 local terms energy: -159.908805 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -573.553901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.553901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.667345 (E_RNA) where: Base-Base interactions energy: -411.647 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.298 local terms energy: -161.721898 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -49.726 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: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -566.949263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.949263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.366910 (E_RNA) where: Base-Base interactions energy: -409.465 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.039 local terms energy: -157.862951 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -46.994 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: 191 Temperature: 1.050000 Total energy: -557.095823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.095823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.284478 (E_RNA) where: Base-Base interactions energy: -394.461 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.232 local terms energy: -162.791630 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -550.496367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.061710 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.293 local terms energy: -150.507092 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -48.033 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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -548.538836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.538836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.832325 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.005 local terms energy: -150.700850 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -545.202988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.202988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.693411 (E_RNA) where: Base-Base interactions energy: -403.303 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.002 local terms energy: -142.388310 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -45.458 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: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -542.118292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.118292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.534552 (E_RNA) where: Base-Base interactions energy: -395.453 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.012 local terms energy: -147.070153 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -507.938298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.938298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.643511 (E_RNA) where: Base-Base interactions energy: -374.817 where: short stacking energy: -140.913 Base-Backbone interact. energy: -0.205 local terms energy: -133.781287 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -434.575507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.575507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.632021 (E_RNA) where: Base-Base interactions energy: -331.131 where: short stacking energy: -116.374 Base-Backbone interact. energy: -0.482 local terms energy: -106.019399 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -572.048129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.048129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.357740 (E_RNA) where: Base-Base interactions energy: -418.268 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.001 local terms energy: -154.089221 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -574.134020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.297068 (E_RNA) where: Base-Base interactions energy: -410.912 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.002 local terms energy: -163.382752 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -46.822 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: -572.829129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.829129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.062262 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.005 local terms energy: -161.416052 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -50.180 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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -548.568713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.568713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.884687 (E_RNA) where: Base-Base interactions energy: -394.889 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.003 local terms energy: -154.059919 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -548.437916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.437916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.544479 (E_RNA) where: Base-Base interactions energy: -404.605 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.005 local terms energy: -144.242534 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -567.934112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.934112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.426728 (E_RNA) where: Base-Base interactions energy: -404.896 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.042 local terms energy: -163.488196 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -536.581546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.581546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.247950 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.001 local terms energy: -149.047685 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -522.702729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.702729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.231706 (E_RNA) where: Base-Base interactions energy: -385.137 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.051 local terms energy: -138.043775 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -520.708195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.708195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.240183 (E_RNA) where: Base-Base interactions energy: -374.998 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.006 local terms energy: -146.669240 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -431.256681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.256681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.250061 (E_RNA) where: Base-Base interactions energy: -325.381 where: short stacking energy: -115.345 Base-Backbone interact. energy: 3.245 local terms energy: -110.113530 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -29.843 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: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -587.119357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.317177 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.005 local terms energy: -166.324119 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -49.699 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: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -571.285184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.285184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.662909 (E_RNA) where: Base-Base interactions energy: -421.867 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.166 local terms energy: -149.629620 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -568.597614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.597614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.606346 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.017 local terms energy: -165.611544 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -557.803649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.803649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.853709 (E_RNA) where: Base-Base interactions energy: -407.661 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.001 local terms energy: -151.217038 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -542.516840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.516840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.967602 (E_RNA) where: Base-Base interactions energy: -398.076 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.013 local terms energy: -144.878752 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -553.909927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.909927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.573599 (E_RNA) where: Base-Base interactions energy: -409.506 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.082 local terms energy: -144.985431 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -547.857622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.857622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.678705 (E_RNA) where: Base-Base interactions energy: -397.854 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.008 local terms energy: -150.816787 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -509.312857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.312857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.380939 (E_RNA) where: Base-Base interactions energy: -381.690 where: short stacking energy: -145.466 Base-Backbone interact. energy: 0.337 local terms energy: -128.027971 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -41.955 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: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -517.959903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.959903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.358826 (E_RNA) where: Base-Base interactions energy: -381.248 where: short stacking energy: -145.001 Base-Backbone interact. energy: 0.789 local terms energy: -139.725622 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -467.104388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.104388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.842243 (E_RNA) where: Base-Base interactions energy: -350.715 where: short stacking energy: -134.163 Base-Backbone interact. energy: 1.276 local terms energy: -119.589688 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -574.982904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.982904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.457543 (E_RNA) where: Base-Base interactions energy: -415.033 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.122 local terms energy: -160.302456 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -51.788 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: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -577.605157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.605157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807100 (E_RNA) where: Base-Base interactions energy: -413.282 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.782 local terms energy: -163.743278 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -50.147 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -554.531042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.531042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.565079 (E_RNA) where: Base-Base interactions energy: -407.934 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.001 local terms energy: -146.791863 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -563.000681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.000681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.516766 (E_RNA) where: Base-Base interactions energy: -398.303 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.008 local terms energy: -166.196736 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -546.901313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.901313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.397461 (E_RNA) where: Base-Base interactions energy: -394.676 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.573 local terms energy: -152.666056 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -536.243395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.243395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.523601 (E_RNA) where: Base-Base interactions energy: -381.723 where: short stacking energy: -144.187 Base-Backbone interact. energy: -0.003 local terms energy: -154.797311 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -44.270 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: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -533.075718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.075718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.238493 (E_RNA) where: Base-Base interactions energy: -390.518 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.050 local terms energy: -142.670910 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -42.643 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: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -505.492273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.492273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.835477 (E_RNA) where: Base-Base interactions energy: -375.363 where: short stacking energy: -146.176 Base-Backbone interact. energy: -0.083 local terms energy: -130.389534 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -42.411 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: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -519.495406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.495406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.641492 (E_RNA) where: Base-Base interactions energy: -382.276 where: short stacking energy: -148.908 Base-Backbone interact. energy: 0.990 local terms energy: -138.527957 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -429.073985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.073985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.716225 (E_RNA) where: Base-Base interactions energy: -336.426 where: short stacking energy: -127.589 Base-Backbone interact. energy: 0.561 local terms energy: -97.078474 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -11.105 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -588.551225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.551225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.635760 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.004 local terms energy: -165.893341 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -568.914862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.914862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.210007 (E_RNA) where: Base-Base interactions energy: -403.864 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.582 local terms energy: -164.764740 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -564.283237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.283237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.647676 (E_RNA) where: Base-Base interactions energy: -399.007 where: short stacking energy: -155.012 Base-Backbone interact. energy: -1.157 local terms energy: -164.483422 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -44.606 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: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -552.940572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.940572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.059114 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.002 local terms energy: -153.723435 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -553.436575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.436575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.783606 (E_RNA) where: Base-Base interactions energy: -400.801 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.003 local terms energy: -154.145908 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -539.502834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.502834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.629746 (E_RNA) where: Base-Base interactions energy: -391.213 where: short stacking energy: -155.363 Base-Backbone interact. energy: -0.128 local terms energy: -148.289391 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -523.385277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.385277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.947766 (E_RNA) where: Base-Base interactions energy: -381.842 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.148 local terms energy: -141.957638 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -510.668467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.668467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.026894 (E_RNA) where: Base-Base interactions energy: -381.970 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.142 local terms energy: -128.914820 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -42.382 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: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -510.738133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.738133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.074146 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.002 local terms energy: -123.299751 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -432.165998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.165998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.114020 (E_RNA) where: Base-Base interactions energy: -325.148 where: short stacking energy: -123.677 Base-Backbone interact. energy: -0.629 local terms energy: -108.337404 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -582.962055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.962055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.084240 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.001 local terms energy: -167.128405 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -565.647388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.850961 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.035 local terms energy: -159.312411 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -46.894 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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -566.491449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.491449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.434538 (E_RNA) where: Base-Base interactions energy: -407.017 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.003 local terms energy: -160.414754 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -547.585528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.585528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.198139 (E_RNA) where: Base-Base interactions energy: -396.010 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.031 local terms energy: -152.157506 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -563.354240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.013765 (E_RNA) where: Base-Base interactions energy: -409.581 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.309 local terms energy: -154.123668 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -555.619381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.619381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.930620 (E_RNA) where: Base-Base interactions energy: -400.237 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.014 local terms energy: -155.716479 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -522.028678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.028678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.480005 (E_RNA) where: Base-Base interactions energy: -387.269 where: short stacking energy: -149.869 Base-Backbone interact. energy: -0.706 local terms energy: -136.153692 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -514.040150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.040150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.728902 (E_RNA) where: Base-Base interactions energy: -373.048 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.004 local terms energy: -141.676287 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -45.920 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: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -497.680813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.680813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.191411 (E_RNA) where: Base-Base interactions energy: -367.987 where: short stacking energy: -138.379 Base-Backbone interact. energy: 0.057 local terms energy: -131.227241 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -436.115004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.115004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.610663 (E_RNA) where: Base-Base interactions energy: -314.571 where: short stacking energy: -121.980 Base-Backbone interact. energy: -0.170 local terms energy: -123.554648 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -584.805365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.805365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.972774 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.043 local terms energy: -166.016184 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -52.153 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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -573.761474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.761474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.035262 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.018 local terms energy: -161.670678 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -565.413083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.413083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.711102 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.013 local terms energy: -157.549142 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.548 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -558.484858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.484858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688186 (E_RNA) where: Base-Base interactions energy: -403.778 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.006 local terms energy: -154.904653 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -545.531914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.531914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.966171 (E_RNA) where: Base-Base interactions energy: -397.256 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.007 local terms energy: -148.703578 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -45.612 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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -542.521211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.521211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.776979 (E_RNA) where: Base-Base interactions energy: -399.312 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.295 local terms energy: -143.721498 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -519.338046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.338046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.800139 (E_RNA) where: Base-Base interactions energy: -380.794 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.514 local terms energy: -138.753989 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -527.219912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.219912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.378137 (E_RNA) where: Base-Base interactions energy: -387.023 where: short stacking energy: -147.287 Base-Backbone interact. energy: -0.075 local terms energy: -140.280096 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -518.507734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.507734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.707846 (E_RNA) where: Base-Base interactions energy: -377.567 where: short stacking energy: -145.597 Base-Backbone interact. energy: -0.738 local terms energy: -140.403513 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -40.720 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: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -434.073831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.073831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.969139 (E_RNA) where: Base-Base interactions energy: -329.553 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.134 local terms energy: -118.448558 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 10.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -578.946969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.946969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.353857 (E_RNA) where: Base-Base interactions energy: -414.036 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.005 local terms energy: -165.312833 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -50.268 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: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -558.503102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.503102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.536222 (E_RNA) where: Base-Base interactions energy: -404.924 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.295 local terms energy: -153.317228 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -42.221 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: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -565.469285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.469285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960379 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.042 local terms energy: -160.537855 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -50.131 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: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -568.107794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.107794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.236031 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.145 local terms energy: -151.309081 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -546.722813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.722813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.427056 (E_RNA) where: Base-Base interactions energy: -402.141 where: short stacking energy: -154.284 Base-Backbone interact. energy: -0.014 local terms energy: -145.271728 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -546.827191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.827191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.304382 (E_RNA) where: Base-Base interactions energy: -394.358 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.414 local terms energy: -152.531942 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -47.907 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: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -525.966615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.966615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.275211 (E_RNA) where: Base-Base interactions energy: -369.901 where: short stacking energy: -136.182 Base-Backbone interact. energy: -0.140 local terms energy: -156.234861 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -510.421441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.421441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.921211 (E_RNA) where: Base-Base interactions energy: -375.801 where: short stacking energy: -148.047 Base-Backbone interact. energy: -0.028 local terms energy: -135.092622 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -516.156414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.156414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.605416 (E_RNA) where: Base-Base interactions energy: -379.802 where: short stacking energy: -147.813 Base-Backbone interact. energy: -0.197 local terms energy: -136.606986 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -39.890 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: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -436.694149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.694149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.967848 (E_RNA) where: Base-Base interactions energy: -318.083 where: short stacking energy: -113.534 Base-Backbone interact. energy: -0.401 local terms energy: -120.157783 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -580.950729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.950729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.049198 (E_RNA) where: Base-Base interactions energy: -416.130 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.002 local terms energy: -164.917414 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -573.732873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.732873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.761371 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.280 local terms energy: -158.698127 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -563.957491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.957491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.020014 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.001 local terms energy: -149.933256 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -47.483 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -556.906672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.906672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.076095 (E_RNA) where: Base-Base interactions energy: -408.044 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.005 local terms energy: -149.027364 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -44.668 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: 199 Temperature: 1.100000 Total energy: -552.873105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.873105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.148250 (E_RNA) where: Base-Base interactions energy: -398.284 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.542 local terms energy: -155.241286 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -540.049026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.049026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.609352 (E_RNA) where: Base-Base interactions energy: -398.406 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.000 local terms energy: -144.539602 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -515.055290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.055290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.596962 (E_RNA) where: Base-Base interactions energy: -381.826 where: short stacking energy: -143.331 Base-Backbone interact. energy: -0.004 local terms energy: -135.798049 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -523.170247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.170247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.519750 (E_RNA) where: Base-Base interactions energy: -382.013 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.074 local terms energy: -141.432460 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -518.627861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.627861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.789047 (E_RNA) where: Base-Base interactions energy: -380.382 where: short stacking energy: -152.611 Base-Backbone interact. energy: -0.005 local terms energy: -138.401515 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -43.813 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -457.228366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.228366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.337323 (E_RNA) where: Base-Base interactions energy: -338.770 where: short stacking energy: -131.502 Base-Backbone interact. energy: 0.080 local terms energy: -124.862039 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -577.245410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.314432 (E_RNA) where: Base-Base interactions energy: -408.183 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.033 local terms energy: -169.098985 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -576.563647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.563647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.644669 (E_RNA) where: Base-Base interactions energy: -416.022 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.002 local terms energy: -160.620501 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -563.753810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.753810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.055913 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.001 local terms energy: -154.735664 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -560.360620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.360620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.626245 (E_RNA) where: Base-Base interactions energy: -413.228 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.034 local terms energy: -148.431185 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -557.016203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.016203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.676881 (E_RNA) where: Base-Base interactions energy: -401.860 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.001 local terms energy: -155.814946 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -542.971303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.971303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.503069 (E_RNA) where: Base-Base interactions energy: -394.287 where: short stacking energy: -154.517 Base-Backbone interact. energy: 0.780 local terms energy: -149.996835 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -44.094 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: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -524.881159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.881159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.333257 (E_RNA) where: Base-Base interactions energy: -391.000 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.003 local terms energy: -134.329656 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -42.998 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: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -505.901367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.901367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.019910 (E_RNA) where: Base-Base interactions energy: -380.218 where: short stacking energy: -141.903 Base-Backbone interact. energy: 1.961 local terms energy: -127.790659 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -516.929979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.929979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.208341 (E_RNA) where: Base-Base interactions energy: -382.274 where: short stacking energy: -141.929 Base-Backbone interact. energy: -0.000 local terms energy: -134.934016 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -43.763 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: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -446.700793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.700793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.221934 (E_RNA) where: Base-Base interactions energy: -337.742 where: short stacking energy: -129.405 Base-Backbone interact. energy: -0.197 local terms energy: -114.252199 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -584.933941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.933941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178176 (E_RNA) where: Base-Base interactions energy: -415.936 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.259 local terms energy: -168.983346 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -563.199684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.199684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.368875 (E_RNA) where: Base-Base interactions energy: -407.662 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.379 local terms energy: -155.327845 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -573.675402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.675402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.891732 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.002 local terms energy: -158.248403 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.248 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: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -550.938093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.938093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.202143 (E_RNA) where: Base-Base interactions energy: -391.822 where: short stacking energy: -150.556 Base-Backbone interact. energy: -0.019 local terms energy: -159.360761 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -44.122 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -560.178106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.178106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.362625 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -152.080 Base-Backbone interact. energy: -0.002 local terms energy: -157.021002 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -547.610637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.610637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.852330 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.161 local terms energy: -149.589387 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -45.305 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: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -524.113357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.113357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.870631 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -148.748 Base-Backbone interact. energy: -0.709 local terms energy: -137.016497 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -533.516820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.516820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.669624 (E_RNA) where: Base-Base interactions energy: -386.436 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.012 local terms energy: -147.222539 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -519.694031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.694031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.864804 (E_RNA) where: Base-Base interactions energy: -383.584 where: short stacking energy: -146.810 Base-Backbone interact. energy: -0.164 local terms energy: -136.605237 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -418.893104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.893104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.622687 (E_RNA) where: Base-Base interactions energy: -312.031 where: short stacking energy: -109.827 Base-Backbone interact. energy: -0.760 local terms energy: -110.247129 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.416 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -582.433714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.433714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.523589 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.360 local terms energy: -165.156919 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -568.008795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.008795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.594321 (E_RNA) where: Base-Base interactions energy: -412.796 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.020 local terms energy: -155.778825 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -558.582547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.582547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.909756 (E_RNA) where: Base-Base interactions energy: -405.822 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.006 local terms energy: -153.081725 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -45.705 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: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -563.836432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.836432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.923503 (E_RNA) where: Base-Base interactions energy: -405.921 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.001 local terms energy: -158.001910 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -49.407 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: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -552.019172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.019172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.250675 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.094 local terms energy: -145.273785 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -551.012560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.012560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.466977 (E_RNA) where: Base-Base interactions energy: -400.525 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.004 local terms energy: -150.937597 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -543.562044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.562044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.832533 (E_RNA) where: Base-Base interactions energy: -395.671 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.044 local terms energy: -148.117665 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -514.000756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.000756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.349169 (E_RNA) where: Base-Base interactions energy: -373.723 where: short stacking energy: -142.662 Base-Backbone interact. energy: -0.224 local terms energy: -140.401934 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -505.795967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.795967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.821011 (E_RNA) where: Base-Base interactions energy: -385.606 where: short stacking energy: -147.151 Base-Backbone interact. energy: 1.191 local terms energy: -124.084043 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.678 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -420.235190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.235190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.547794 (E_RNA) where: Base-Base interactions energy: -315.673 where: short stacking energy: -118.014 Base-Backbone interact. energy: -1.148 local terms energy: -107.756169 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -574.429765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.429765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.482173 (E_RNA) where: Base-Base interactions energy: -403.731 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.000 local terms energy: -171.357084 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -564.772073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.772073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.996422 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.216 local terms energy: -154.146833 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -561.940086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.940086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.593949 (E_RNA) where: Base-Base interactions energy: -402.291 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.579 local terms energy: -159.724097 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -556.844276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.844276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.937476 (E_RNA) where: Base-Base interactions energy: -396.425 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.023 local terms energy: -160.490053 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -44.814 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: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -552.753792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.753792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.169934 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.070 local terms energy: -153.337031 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -542.207665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.207665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.317504 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.023 local terms energy: -138.019684 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -551.648768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.648768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.924625 (E_RNA) where: Base-Base interactions energy: -397.471 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.001 local terms energy: -154.452396 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -484.083562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.083562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.634981 (E_RNA) where: Base-Base interactions energy: -363.536 where: short stacking energy: -142.192 Base-Backbone interact. energy: 1.544 local terms energy: -125.957720 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -513.514864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.514864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.781530 (E_RNA) where: Base-Base interactions energy: -379.329 where: short stacking energy: -145.005 Base-Backbone interact. energy: -0.245 local terms energy: -134.207394 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -41.277 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: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -440.615102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.615102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.066657 (E_RNA) where: Base-Base interactions energy: -321.802 where: short stacking energy: -112.066 Base-Backbone interact. energy: 0.057 local terms energy: -124.534772 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -575.333201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.333201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.518261 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.111 local terms energy: -156.360593 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -562.777529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.187487 (E_RNA) where: Base-Base interactions energy: -404.001 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.064 local terms energy: -159.123037 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -47.681 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: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -557.876483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.876483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.170392 (E_RNA) where: Base-Base interactions energy: -404.240 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.003 local terms energy: -153.926926 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -46.690 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: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -548.490028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.490028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.777629 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.073 local terms energy: -141.060683 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -559.927704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.060063 (E_RNA) where: Base-Base interactions energy: -408.581 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.001 local terms energy: -151.478217 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.692 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: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -541.347672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.347672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.043910 (E_RNA) where: Base-Base interactions energy: -396.024 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.002 local terms energy: -146.241109 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -521.149686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.149686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.625171 (E_RNA) where: Base-Base interactions energy: -386.650 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.362 local terms energy: -134.612769 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -44.100 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -523.922802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.922802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.299134 (E_RNA) where: Base-Base interactions energy: -391.173 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.665 local terms energy: -132.461149 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -45.210 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: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -510.140576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.140576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.757332 (E_RNA) where: Base-Base interactions energy: -383.913 where: short stacking energy: -146.979 Base-Backbone interact. energy: -0.001 local terms energy: -126.843614 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -443.554146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.554146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.031759 (E_RNA) where: Base-Base interactions energy: -341.860 where: short stacking energy: -125.913 Base-Backbone interact. energy: 3.011 local terms energy: -106.250969 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 1.478 (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: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -579.063739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.063739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.260867 (E_RNA) where: Base-Base interactions energy: -416.941 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.239 local terms energy: -162.080520 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -571.598699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.598699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.892023 (E_RNA) where: Base-Base interactions energy: -406.980 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.002 local terms energy: -164.909851 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -555.974687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.974687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.461414 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.003 local terms energy: -157.655710 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -556.207511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.207511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.769176 (E_RNA) where: Base-Base interactions energy: -402.705 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.673 local terms energy: -153.722665 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.562 (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: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -546.926398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.926398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.065067 (E_RNA) where: Base-Base interactions energy: -403.486 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.002 local terms energy: -143.720244 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -555.990494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.990494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096675 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.001 local terms energy: -159.071446 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -532.319555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.319555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.925086 (E_RNA) where: Base-Base interactions energy: -384.076 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.701 local terms energy: -148.330667 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -527.359360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.359360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.728761 (E_RNA) where: Base-Base interactions energy: -390.314 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.226 local terms energy: -137.877550 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.369 (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: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -503.915289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.915289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.650031 (E_RNA) where: Base-Base interactions energy: -388.227 where: short stacking energy: -149.081 Base-Backbone interact. energy: -0.010 local terms energy: -116.412316 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -7.540 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -423.405733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.405733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.267860 (E_RNA) where: Base-Base interactions energy: -318.840 where: short stacking energy: -121.479 Base-Backbone interact. energy: -0.452 local terms energy: -107.244270 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -577.581732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.581732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.769466 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.001 local terms energy: -161.739573 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -569.213962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.808790 (E_RNA) where: Base-Base interactions energy: -416.469 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.013 local terms energy: -153.326854 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -566.034354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.034354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.582112 (E_RNA) where: Base-Base interactions energy: -409.869 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.002 local terms energy: -156.711502 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -550.356472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.356472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.671680 (E_RNA) where: Base-Base interactions energy: -399.239 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.400 local terms energy: -153.582055 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -552.604739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.604739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.796757 (E_RNA) where: Base-Base interactions energy: -403.500 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.001 local terms energy: -149.372510 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -549.819225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.819225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.277334 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.004 local terms energy: -148.646689 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -522.537720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.537720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.971227 (E_RNA) where: Base-Base interactions energy: -385.310 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.257 local terms energy: -137.404210 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -534.617309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.617309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.765868 (E_RNA) where: Base-Base interactions energy: -379.675 where: short stacking energy: -141.622 Base-Backbone interact. energy: -0.097 local terms energy: -154.993269 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -504.563499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.563499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.747237 (E_RNA) where: Base-Base interactions energy: -379.597 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.025 local terms energy: -125.124556 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -43.867 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: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -422.820974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.820974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.582864 (E_RNA) where: Base-Base interactions energy: -319.870 where: short stacking energy: -118.139 Base-Backbone interact. energy: 0.160 local terms energy: -107.505163 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -587.430753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.430753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.625058 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.122 local terms energy: -162.888748 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -47.583 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: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -574.405425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.405425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.543180 (E_RNA) where: Base-Base interactions energy: -415.162 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.002 local terms energy: -159.378787 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -561.249447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.249447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.560977 (E_RNA) where: Base-Base interactions energy: -405.231 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.065 local terms energy: -156.264737 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -569.517408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.517408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.826029 (E_RNA) where: Base-Base interactions energy: -400.095 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.001 local terms energy: -169.729888 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -47.257 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: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -549.172611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.172611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.824651 (E_RNA) where: Base-Base interactions energy: -403.200 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.295 local terms energy: -146.847407 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -530.779083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.779083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.931452 (E_RNA) where: Base-Base interactions energy: -395.347 where: short stacking energy: -146.500 Base-Backbone interact. energy: 0.583 local terms energy: -136.167400 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -524.288828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.288828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.367348 (E_RNA) where: Base-Base interactions energy: -378.535 where: short stacking energy: -145.522 Base-Backbone interact. energy: -0.102 local terms energy: -145.730465 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -42.759 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: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -543.739914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.739914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.804124 (E_RNA) where: Base-Base interactions energy: -395.496 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.177 local terms energy: -148.130982 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -47.146 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: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -536.189762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.189762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.498090 (E_RNA) where: Base-Base interactions energy: -397.602 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.001 local terms energy: -139.261740 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -417.103933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.103933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.778812 (E_RNA) where: Base-Base interactions energy: -300.867 where: short stacking energy: -113.621 Base-Backbone interact. energy: -0.219 local terms energy: -119.182026 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -578.293171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.293171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.567707 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.238 local terms energy: -163.589253 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.803 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: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -591.066183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.066183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.351607 (E_RNA) where: Base-Base interactions energy: -422.753 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.000 local terms energy: -168.598629 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -51.246 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: 208 Temperature: 1.000000 Total energy: -564.603603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.603603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.869549 (E_RNA) where: Base-Base interactions energy: -405.393 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.280 local terms energy: -159.195976 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -552.694731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.694731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.866119 (E_RNA) where: Base-Base interactions energy: -408.450 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.010 local terms energy: -144.406378 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -46.932 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: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -529.408250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.408250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.817097 (E_RNA) where: Base-Base interactions energy: -388.250 where: short stacking energy: -144.563 Base-Backbone interact. energy: -0.000 local terms energy: -142.540957 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -545.950461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.950461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.921482 (E_RNA) where: Base-Base interactions energy: -397.166 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.003 local terms energy: -151.860191 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -536.666241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.666241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.406841 (E_RNA) where: Base-Base interactions energy: -399.516 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.001 local terms energy: -137.889705 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -528.632262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.632262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.848977 (E_RNA) where: Base-Base interactions energy: -388.985 where: short stacking energy: -153.133 Base-Backbone interact. energy: -0.219 local terms energy: -139.644915 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -45.010 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: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -530.425165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.425165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.761498 (E_RNA) where: Base-Base interactions energy: -385.833 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.001 local terms energy: -145.491507 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -400.135305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.135305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.768962 (E_RNA) where: Base-Base interactions energy: -304.489 where: short stacking energy: -111.221 Base-Backbone interact. energy: 4.661 local terms energy: -104.942951 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -592.289098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.289098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.517242 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.000 local terms energy: -170.500550 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -578.860324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.860324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.095163 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.003 local terms energy: -163.388011 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -50.296 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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -580.283103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.283103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310256 (E_RNA) where: Base-Base interactions energy: -411.533 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.000 local terms energy: -168.776638 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -560.672945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.672945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.937646 (E_RNA) where: Base-Base interactions energy: -414.177 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.006 local terms energy: -146.754773 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -543.017014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.017014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.375655 (E_RNA) where: Base-Base interactions energy: -400.140 where: short stacking energy: -159.389 Base-Backbone interact. energy: 1.485 local terms energy: -148.332600 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.612 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -546.037817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.037817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.639597 (E_RNA) where: Base-Base interactions energy: -400.089 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.160 local terms energy: -146.391046 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -47.339 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: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -537.368887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.368887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.730176 (E_RNA) where: Base-Base interactions energy: -400.356 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.014 local terms energy: -137.360947 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -43.235 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: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -537.038796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.038796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.153523 (E_RNA) where: Base-Base interactions energy: -395.332 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.048 local terms energy: -141.773247 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -45.666 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: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -522.385098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.385098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.866391 (E_RNA) where: Base-Base interactions energy: -382.225 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.002 local terms energy: -141.126878 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -400.612258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.612258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.304009 (E_RNA) where: Base-Base interactions energy: -289.432 where: short stacking energy: -106.936 Base-Backbone interact. energy: 1.867 local terms energy: -117.561312 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -581.487514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.487514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.578816 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.450 local terms energy: -162.195642 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -586.299538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.299538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.402771 (E_RNA) where: Base-Base interactions energy: -423.522 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.002 local terms energy: -162.878319 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -564.428617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.428617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.586644 (E_RNA) where: Base-Base interactions energy: -407.534 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.002 local terms energy: -157.051219 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -51.491 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: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -559.880128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.880128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.179727 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.100 local terms energy: -155.200880 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -549.670579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.670579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.979321 (E_RNA) where: Base-Base interactions energy: -396.039 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.042 local terms energy: -153.898152 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -46.992 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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -556.126098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.126098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.816929 (E_RNA) where: Base-Base interactions energy: -401.684 where: short stacking energy: -162.430 Base-Backbone interact. energy: -0.020 local terms energy: -155.112533 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -534.333948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.333948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.797295 (E_RNA) where: Base-Base interactions energy: -383.175 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.015 local terms energy: -151.607428 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -529.020408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.020408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.419664 (E_RNA) where: Base-Base interactions energy: -395.719 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.020 local terms energy: -133.680144 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -46.767 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: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -514.128682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.128682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.538688 (E_RNA) where: Base-Base interactions energy: -382.415 where: short stacking energy: -145.301 Base-Backbone interact. energy: -0.312 local terms energy: -131.812122 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -45.121 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: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -402.142016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.142016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.645601 (E_RNA) where: Base-Base interactions energy: -291.893 where: short stacking energy: -115.644 Base-Backbone interact. energy: -0.218 local terms energy: -116.834451 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -27.973 Dist. restrs. and SS energy: 6.504 (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: 211 Temperature: 0.900000 Total energy: -571.969961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.969961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.066920 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.280 local terms energy: -164.527296 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -574.627054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.627054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.722074 (E_RNA) where: Base-Base interactions energy: -409.675 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.013 local terms energy: -165.033906 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -563.757761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.757761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.182709 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.253 local terms energy: -152.786666 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -47.564 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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -566.295225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.295225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.646419 (E_RNA) where: Base-Base interactions energy: -409.887 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.001 local terms energy: -156.758259 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -551.328901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.328901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.500178 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.619 local terms energy: -147.467900 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -50.295 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: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -545.052859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.052859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.390058 (E_RNA) where: Base-Base interactions energy: -394.467 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.002 local terms energy: -150.920757 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -43.952 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: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -542.839151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.001079 (E_RNA) where: Base-Base interactions energy: -395.506 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.400 local terms energy: -147.094796 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -522.253147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.253147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.011062 (E_RNA) where: Base-Base interactions energy: -393.729 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.001 local terms energy: -129.280390 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -508.877708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.877708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.221889 (E_RNA) where: Base-Base interactions energy: -367.804 where: short stacking energy: -133.340 Base-Backbone interact. energy: 1.469 local terms energy: -142.887408 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -394.381092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.381092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.735551 (E_RNA) where: Base-Base interactions energy: -293.102 where: short stacking energy: -101.980 Base-Backbone interact. energy: 6.097 local terms energy: -112.876127 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -574.861573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.028111 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.123 local terms energy: -160.684199 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -48.384 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: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -591.365504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.365504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445467 (E_RNA) where: Base-Base interactions energy: -420.444 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.597 local terms energy: -170.405086 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -550.936013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.936013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.472464 (E_RNA) where: Base-Base interactions energy: -393.381 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.102 local terms energy: -157.989923 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -565.476214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.020647 (E_RNA) where: Base-Base interactions energy: -401.932 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.410 local terms energy: -163.678725 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -548.452913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.452913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.754967 (E_RNA) where: Base-Base interactions energy: -394.531 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.022 local terms energy: -154.201746 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -548.765935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.765935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.656044 (E_RNA) where: Base-Base interactions energy: -397.841 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.279 local terms energy: -151.535358 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -537.385114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.385114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.609754 (E_RNA) where: Base-Base interactions energy: -401.293 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.002 local terms energy: -136.314137 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -531.538669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.538669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.242605 (E_RNA) where: Base-Base interactions energy: -390.782 where: short stacking energy: -151.423 Base-Backbone interact. energy: -0.094 local terms energy: -141.366645 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -48.742 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: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -527.948854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.948854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.256519 (E_RNA) where: Base-Base interactions energy: -395.905 where: short stacking energy: -151.662 Base-Backbone interact. energy: -0.003 local terms energy: -132.348367 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -400.438539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.438539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.097873 (E_RNA) where: Base-Base interactions energy: -297.316 where: short stacking energy: -108.024 Base-Backbone interact. energy: -0.135 local terms energy: -108.495663 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -575.930575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.930575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.101883 (E_RNA) where: Base-Base interactions energy: -420.410 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.003 local terms energy: -155.807272 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -567.188252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.188252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.263109 (E_RNA) where: Base-Base interactions energy: -414.412 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.001 local terms energy: -152.850160 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -575.450098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.450098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.677119 (E_RNA) where: Base-Base interactions energy: -415.761 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.280 local terms energy: -159.636751 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -558.855388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.180064 (E_RNA) where: Base-Base interactions energy: -403.028 where: short stacking energy: -157.515 Base-Backbone interact. energy: 1.438 local terms energy: -157.590389 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -542.886777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.886777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.329943 (E_RNA) where: Base-Base interactions energy: -393.022 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.290 local terms energy: -150.017694 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -539.746349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.746349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.058239 (E_RNA) where: Base-Base interactions energy: -392.142 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.002 local terms energy: -147.914180 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -44.583 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: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -529.483427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.483427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.698018 (E_RNA) where: Base-Base interactions energy: -393.389 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.178 local terms energy: -136.130793 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -44.672 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: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -531.466702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.466702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.723893 (E_RNA) where: Base-Base interactions energy: -382.632 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.417 local terms energy: -148.873008 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -510.339476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.339476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.721905 (E_RNA) where: Base-Base interactions energy: -377.410 where: short stacking energy: -145.967 Base-Backbone interact. energy: -0.003 local terms energy: -133.309759 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -42.780 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: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -397.417969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.417969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.969166 (E_RNA) where: Base-Base interactions energy: -288.567 where: short stacking energy: -100.848 Base-Backbone interact. energy: -0.670 local terms energy: -110.731518 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -577.731359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.731359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.955009 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.046 local terms energy: -165.037926 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -559.127922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.892502 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -165.124 Base-Backbone interact. energy: 0.524 local terms energy: -148.803498 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -574.131519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.131519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.247322 (E_RNA) where: Base-Base interactions energy: -412.892 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.002 local terms energy: -161.353923 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -49.776 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: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -557.824518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.824518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.934177 (E_RNA) where: Base-Base interactions energy: -407.800 where: short stacking energy: -155.719 Base-Backbone interact. energy: -0.001 local terms energy: -151.845277 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -557.958847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.958847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.387557 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.413 local terms energy: -142.701296 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -539.192063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.192063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.597885 (E_RNA) where: Base-Base interactions energy: -393.471 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.005 local terms energy: -146.122439 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -525.801421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.801421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551315 (E_RNA) where: Base-Base interactions energy: -381.254 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.285 local terms energy: -145.013056 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -530.198540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.198540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.132039 (E_RNA) where: Base-Base interactions energy: -374.717 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.675 local terms energy: -155.804269 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -507.147295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.147295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.463253 (E_RNA) where: Base-Base interactions energy: -369.657 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.482 local terms energy: -137.323740 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -389.705054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.705054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.259433 (E_RNA) where: Base-Base interactions energy: -290.573 where: short stacking energy: -105.269 Base-Backbone interact. energy: -0.781 local terms energy: -102.906079 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -580.866458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.866458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.041227 (E_RNA) where: Base-Base interactions energy: -415.544 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.003 local terms energy: -165.493728 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -48.464 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: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -571.665633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.665633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125875 (E_RNA) where: Base-Base interactions energy: -417.513 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.046 local terms energy: -154.566929 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -564.957846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.957846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.216287 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.000 local terms energy: -162.662918 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -46.673 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: 215 Temperature: 1.050000 Total energy: -555.469720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.469720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545997 (E_RNA) where: Base-Base interactions energy: -412.133 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.002 local terms energy: -143.411312 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -46.752 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: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -552.279368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.279368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.455028 (E_RNA) where: Base-Base interactions energy: -394.457 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.315 local terms energy: -157.682904 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -537.500660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.500660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.200070 (E_RNA) where: Base-Base interactions energy: -385.003 where: short stacking energy: -146.493 Base-Backbone interact. energy: -0.582 local terms energy: -152.615109 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -529.815673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.815673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.093726 (E_RNA) where: Base-Base interactions energy: -393.493 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.777 local terms energy: -136.532720 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -516.000303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.000303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.432041 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -144.649 Base-Backbone interact. energy: -0.022 local terms energy: -132.740246 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -46.042 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: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -518.826929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.826929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.155895 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.005 local terms energy: -125.115944 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -400.639408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.639408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.267563 (E_RNA) where: Base-Base interactions energy: -291.897 where: short stacking energy: -103.460 Base-Backbone interact. energy: -0.429 local terms energy: -111.272552 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -570.059624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.059624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.138847 (E_RNA) where: Base-Base interactions energy: -410.461 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.043 local terms energy: -159.634867 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -48.188 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: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -578.853876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.027660 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.621 local terms energy: -166.914964 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.662 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: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -565.782235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.782235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.854896 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.245 local terms energy: -154.901644 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -47.071 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: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -552.585017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.585017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.290967 (E_RNA) where: Base-Base interactions energy: -398.856 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.051 local terms energy: -154.384190 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.199 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: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -555.602064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.602064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.751102 (E_RNA) where: Base-Base interactions energy: -408.941 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.001 local terms energy: -146.809099 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -45.009 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: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -533.295764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.295764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.497994 (E_RNA) where: Base-Base interactions energy: -396.016 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.540 local terms energy: -136.941976 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -516.034231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.034231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.373667 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.016 local terms energy: -126.816483 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -42.386 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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -521.585124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.585124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.642489 (E_RNA) where: Base-Base interactions energy: -384.547 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.005 local terms energy: -137.089693 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -42.826 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: 216 Temperature: 1.300000 Total energy: -531.018633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.018633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.229371 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -150.225 Base-Backbone interact. energy: 1.067 local terms energy: -139.090923 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -43.836 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: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -386.029598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.029598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.515263 (E_RNA) where: Base-Base interactions energy: -294.414 where: short stacking energy: -98.221 Base-Backbone interact. energy: 0.443 local terms energy: -96.772125 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -575.682025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.682025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.850920 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.043 local terms energy: -156.887404 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -574.896128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.896128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.203924 (E_RNA) where: Base-Base interactions energy: -419.921 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.064 local terms energy: -155.218634 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -568.205035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.286941 (E_RNA) where: Base-Base interactions energy: -403.295 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.001 local terms energy: -164.990453 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -559.372274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.372274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.707363 (E_RNA) where: Base-Base interactions energy: -406.501 where: short stacking energy: -153.362 Base-Backbone interact. energy: -0.001 local terms energy: -153.205480 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -553.067622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.067622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.494945 (E_RNA) where: Base-Base interactions energy: -402.425 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.001 local terms energy: -151.068216 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -548.059157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.059157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.218097 (E_RNA) where: Base-Base interactions energy: -397.403 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.240 local terms energy: -150.575001 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -524.551049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.551049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.998995 (E_RNA) where: Base-Base interactions energy: -391.844 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.085 local terms energy: -133.069365 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -42.185 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: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -527.957623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.957623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.354144 (E_RNA) where: Base-Base interactions energy: -391.968 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.002 local terms energy: -136.736669 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -538.055041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.055041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.235572 (E_RNA) where: Base-Base interactions energy: -385.812 where: short stacking energy: -145.042 Base-Backbone interact. energy: -0.792 local terms energy: -155.533155 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.902 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -408.021297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.021297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.388877 (E_RNA) where: Base-Base interactions energy: -294.909 where: short stacking energy: -105.897 Base-Backbone interact. energy: -0.268 local terms energy: -116.807475 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -576.740156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.740156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.060848 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.004 local terms energy: -160.775231 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -580.264344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.484403 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.043 local terms energy: -156.178152 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -564.901334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.901334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.261128 (E_RNA) where: Base-Base interactions energy: -408.353 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.178 local terms energy: -156.730195 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -45.224 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: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -560.495073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.495073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.905716 (E_RNA) where: Base-Base interactions energy: -410.446 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.016 local terms energy: -151.124164 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -544.674319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.674319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.823713 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.007 local terms energy: -142.040583 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -45.780 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: 218 Temperature: 1.150000 Total energy: -544.295226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.295226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.662305 (E_RNA) where: Base-Base interactions energy: -393.506 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.338 local terms energy: -150.818291 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -533.227492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.227492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.535693 (E_RNA) where: Base-Base interactions energy: -393.848 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.019 local terms energy: -139.668751 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -514.979555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.979555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.162220 (E_RNA) where: Base-Base interactions energy: -381.342 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.529 local terms energy: -133.290706 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -41.547 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: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -526.220707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.220707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.553752 (E_RNA) where: Base-Base interactions energy: -384.387 where: short stacking energy: -146.827 Base-Backbone interact. energy: -0.001 local terms energy: -142.226783 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -408.683223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.683223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.227078 (E_RNA) where: Base-Base interactions energy: -312.699 where: short stacking energy: -104.541 Base-Backbone interact. energy: 5.069 local terms energy: -104.597206 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -592.686933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.686933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.853977 (E_RNA) where: Base-Base interactions energy: -424.354 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.173 local terms energy: -168.326854 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -50.595 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -574.754589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.754589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.210761 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.027 local terms energy: -160.196760 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -564.895094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.895094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.126150 (E_RNA) where: Base-Base interactions energy: -414.749 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.084 local terms energy: -150.293179 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -49.216 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: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -559.009435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.009435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.520791 (E_RNA) where: Base-Base interactions energy: -401.500 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.002 local terms energy: -158.019367 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -49.476 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: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -545.335348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.335348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.584349 (E_RNA) where: Base-Base interactions energy: -392.631 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.001 local terms energy: -152.952533 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -541.076721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.076721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.400442 (E_RNA) where: Base-Base interactions energy: -393.453 where: short stacking energy: -146.278 Base-Backbone interact. energy: -0.403 local terms energy: -147.544395 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -532.753626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.753626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.144874 (E_RNA) where: Base-Base interactions energy: -396.917 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.006 local terms energy: -136.865881 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -514.836173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.836173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.247995 (E_RNA) where: Base-Base interactions energy: -380.708 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.140 local terms energy: -134.400079 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -42.536 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: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -513.865733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.865733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.135807 (E_RNA) where: Base-Base interactions energy: -375.298 where: short stacking energy: -146.600 Base-Backbone interact. energy: -0.227 local terms energy: -138.611167 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -44.930 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -407.791466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.791466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.370928 (E_RNA) where: Base-Base interactions energy: -297.854 where: short stacking energy: -115.695 Base-Backbone interact. energy: 0.292 local terms energy: -112.809079 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -580.981410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.981410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.172216 (E_RNA) where: Base-Base interactions energy: -416.582 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.002 local terms energy: -165.212808 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -574.544216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.544216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.863388 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.421 local terms energy: -159.691056 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -559.578331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.578331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.751772 (E_RNA) where: Base-Base interactions energy: -408.294 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.172 local terms energy: -151.286074 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -46.375 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: 220 Temperature: 1.050000 Total energy: -556.835885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.835885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.417152 (E_RNA) where: Base-Base interactions energy: -401.547 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.001 local terms energy: -155.868750 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -554.931895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.931895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.040501 (E_RNA) where: Base-Base interactions energy: -401.649 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.013 local terms energy: -153.377991 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.221 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: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -542.461052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.461052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.864553 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.181 local terms energy: -132.991710 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -530.209865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.209865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.339908 (E_RNA) where: Base-Base interactions energy: -390.154 where: short stacking energy: -148.550 Base-Backbone interact. energy: -0.123 local terms energy: -140.062845 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -527.852243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.852243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.118126 (E_RNA) where: Base-Base interactions energy: -385.506 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.011 local terms energy: -142.600817 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -44.671 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: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -518.543363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.543363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.987262 (E_RNA) where: Base-Base interactions energy: -381.553 where: short stacking energy: -145.313 Base-Backbone interact. energy: -0.096 local terms energy: -138.476038 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -400.940528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.940528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.260189 (E_RNA) where: Base-Base interactions energy: -295.314 where: short stacking energy: -115.920 Base-Backbone interact. energy: -0.208 local terms energy: -109.888267 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -585.495899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.495899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.659843 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.002 local terms energy: -165.594707 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.906 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: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -571.862223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.862223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.934980 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.003 local terms energy: -157.535911 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -47.605 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: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -571.012690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.012690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.094222 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.024 local terms energy: -153.068205 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -569.325836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.325836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.410327 (E_RNA) where: Base-Base interactions energy: -417.577 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.003 local terms energy: -151.830380 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -47.921 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: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -548.775497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.775497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.044169 (E_RNA) where: Base-Base interactions energy: -398.247 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.214 local terms energy: -150.600116 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -551.483643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.483643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.875876 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.003 local terms energy: -149.504296 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.921 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -521.582405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.582405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.342763 (E_RNA) where: Base-Base interactions energy: -383.693 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.534 local terms energy: -138.116026 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -39.735 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: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -525.423502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.423502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.774736 (E_RNA) where: Base-Base interactions energy: -390.700 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.002 local terms energy: -136.057390 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -510.538288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.538288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.818714 (E_RNA) where: Base-Base interactions energy: -381.536 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.400 local terms energy: -128.882232 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -41.601 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: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -405.967227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.967227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.804718 (E_RNA) where: Base-Base interactions energy: -304.686 where: short stacking energy: -106.529 Base-Backbone interact. energy: 5.819 local terms energy: -109.937732 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 2.837 (S_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: 222 Temperature: 0.900000 Total energy: -573.425657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.425657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.640533 (E_RNA) where: Base-Base interactions energy: -416.800 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.324 local terms energy: -156.516154 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -47.372 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: 222 Temperature: 0.950000 Total energy: -578.460199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.460199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.102843 (E_RNA) where: Base-Base interactions energy: -409.973 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.575 local terms energy: -168.555169 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.193 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: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -568.966092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.966092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.247899 (E_RNA) where: Base-Base interactions energy: -418.082 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.001 local terms energy: -151.164954 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -47.488 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: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -565.562634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.562634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.647816 (E_RNA) where: Base-Base interactions energy: -409.815 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.004 local terms energy: -157.804226 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -555.567284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.567284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.663126 (E_RNA) where: Base-Base interactions energy: -407.669 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.034 local terms energy: -147.960423 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -46.418 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: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -542.629521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.629521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.794359 (E_RNA) where: Base-Base interactions energy: -399.152 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.036 local terms energy: -143.605669 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -44.866 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: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -536.035689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.035689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.247826 (E_RNA) where: Base-Base interactions energy: -396.359 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.015 local terms energy: -139.873805 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -45.732 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: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -521.078228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.078228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.483289 (E_RNA) where: Base-Base interactions energy: -380.700 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.587 local terms energy: -140.196521 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -42.266 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: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -516.370282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.370282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.606391 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -143.509 Base-Backbone interact. energy: -0.086 local terms energy: -133.815519 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -418.981026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.981026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.768643 (E_RNA) where: Base-Base interactions energy: -304.206 where: short stacking energy: -109.550 Base-Backbone interact. energy: 5.228 local terms energy: -124.789887 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -573.095236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.095236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.354302 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.104 local terms energy: -156.509346 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -49.094 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -576.724538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.724538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.004827 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.001 local terms energy: -160.661966 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -572.613569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.613569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.723722 (E_RNA) where: Base-Base interactions energy: -414.914 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.324 local terms energy: -157.485979 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -555.400031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.583661 (E_RNA) where: Base-Base interactions energy: -407.881 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.002 local terms energy: -147.700808 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -45.965 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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -550.979127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.979127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.016545 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.006 local terms energy: -152.910533 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -47.567 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: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -540.705342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.705342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.892039 (E_RNA) where: Base-Base interactions energy: -399.431 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.392 local terms energy: -141.069138 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -46.821 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: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -543.364968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.364968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.658740 (E_RNA) where: Base-Base interactions energy: -400.040 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.012 local terms energy: -143.607587 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -44.940 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: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -530.350193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.350193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.557469 (E_RNA) where: Base-Base interactions energy: -387.498 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.034 local terms energy: -143.025753 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -46.455 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: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -521.118536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.118536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.707587 (E_RNA) where: Base-Base interactions energy: -388.228 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.001 local terms energy: -133.478416 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -403.717885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.717885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.183948 (E_RNA) where: Base-Base interactions energy: -298.511 where: short stacking energy: -124.176 Base-Backbone interact. energy: 0.486 local terms energy: -111.595164 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -583.470088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.470088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.516755 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.004 local terms energy: -168.415411 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -48.887 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -567.972536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.972536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.116221 (E_RNA) where: Base-Base interactions energy: -406.450 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.284 local terms energy: -162.007105 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -560.554998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.554998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.773542 (E_RNA) where: Base-Base interactions energy: -411.988 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.001 local terms energy: -148.784545 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.012 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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -551.209855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.209855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.771072 (E_RNA) where: Base-Base interactions energy: -408.144 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.204 local terms energy: -143.422741 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -45.164 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: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -540.469032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.469032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.942799 (E_RNA) where: Base-Base interactions energy: -394.954 where: short stacking energy: -148.031 Base-Backbone interact. energy: -0.087 local terms energy: -146.546240 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -545.193061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.193061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.333057 (E_RNA) where: Base-Base interactions energy: -392.445 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.013 local terms energy: -152.875438 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -540.009469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.009469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.535702 (E_RNA) where: Base-Base interactions energy: -386.589 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.014 local terms energy: -153.933325 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -526.619258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.619258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.886629 (E_RNA) where: Base-Base interactions energy: -390.160 where: short stacking energy: -149.633 Base-Backbone interact. energy: -0.003 local terms energy: -136.875478 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -525.417281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.417281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.815000 (E_RNA) where: Base-Base interactions energy: -379.343 where: short stacking energy: -144.679 Base-Backbone interact. energy: -0.293 local terms energy: -146.178290 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -45.440 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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -436.308083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.308083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.976665 (E_RNA) where: Base-Base interactions energy: -330.312 where: short stacking energy: -122.642 Base-Backbone interact. energy: -0.170 local terms energy: -113.306994 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.812 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -584.614803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.614803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.740082 (E_RNA) where: Base-Base interactions energy: -416.582 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.018 local terms energy: -168.140657 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -576.251095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.251095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.759638 (E_RNA) where: Base-Base interactions energy: -413.971 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.001 local terms energy: -163.254391 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -564.975190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.975190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.295599 (E_RNA) where: Base-Base interactions energy: -407.487 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.238 local terms energy: -157.570656 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -551.938099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.938099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.410821 (E_RNA) where: Base-Base interactions energy: -399.352 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.075 local terms energy: -152.983661 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -43.553 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: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -552.152330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.152330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.814981 (E_RNA) where: Base-Base interactions energy: -403.742 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.469 local terms energy: -148.603944 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -45.527 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: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -540.516718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.516718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.072013 (E_RNA) where: Base-Base interactions energy: -388.504 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.007 local terms energy: -152.560503 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -45.289 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -545.831845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.831845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.146317 (E_RNA) where: Base-Base interactions energy: -395.133 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.027 local terms energy: -150.985856 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -46.489 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: 225 Temperature: 1.250000 Total energy: -517.777573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.777573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.117688 (E_RNA) where: Base-Base interactions energy: -377.564 where: short stacking energy: -142.002 Base-Backbone interact. energy: 0.202 local terms energy: -140.755640 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -532.955349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.955349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.571715 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.188 local terms energy: -143.615791 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -433.323070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.323070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.880600 (E_RNA) where: Base-Base interactions energy: -329.935 where: short stacking energy: -117.077 Base-Backbone interact. energy: 0.995 local terms energy: -105.940110 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 1.558 (S_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: 226 Temperature: 0.900000 Total energy: -591.662306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.662306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925613 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.001 local terms energy: -167.033436 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -573.420142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.420142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.530436 (E_RNA) where: Base-Base interactions energy: -409.171 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.004 local terms energy: -164.355252 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -569.596798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.596798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.847413 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.001 local terms energy: -154.931588 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.287 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: 226 Temperature: 1.050000 Total energy: -565.346348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.346348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.592732 (E_RNA) where: Base-Base interactions energy: -409.238 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.926 local terms energy: -155.429587 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -50.791 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: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -562.074894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.074894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.298435 (E_RNA) where: Base-Base interactions energy: -407.500 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.253 local terms energy: -154.545739 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -50.494 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -542.279524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.279524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.914517 (E_RNA) where: Base-Base interactions energy: -405.090 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.005 local terms energy: -138.810186 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -536.738507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.738507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.897350 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -153.378 Base-Backbone interact. energy: -0.052 local terms energy: -139.366499 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -48.539 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: 226 Temperature: 1.250000 Total energy: -521.678214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.678214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.735610 (E_RNA) where: Base-Base interactions energy: -375.525 where: short stacking energy: -148.410 Base-Backbone interact. energy: -0.075 local terms energy: -146.136247 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -47.282 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: 226 Temperature: 1.300000 Total energy: -521.129053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.129053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.547375 (E_RNA) where: Base-Base interactions energy: -376.781 where: short stacking energy: -143.286 Base-Backbone interact. energy: -0.142 local terms energy: -144.623890 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -46.812 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: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -412.844913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.844913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.004430 (E_RNA) where: Base-Base interactions energy: -306.867 where: short stacking energy: -113.810 Base-Backbone interact. energy: -0.538 local terms energy: -108.599297 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -583.580896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.580896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.673644 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.239 local terms energy: -162.994552 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.766 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: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -577.568258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.568258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.808078 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.001 local terms energy: -156.453624 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -569.308016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.308016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.717616 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.005 local terms energy: -161.909817 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -49.097 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: 227 Temperature: 1.050000 Total energy: -571.501324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.501324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.768003 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.001 local terms energy: -164.474348 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -560.017152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.017152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.569513 (E_RNA) where: Base-Base interactions energy: -401.448 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.002 local terms energy: -159.119243 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -553.363748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.363748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.632797 (E_RNA) where: Base-Base interactions energy: -398.478 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.001 local terms energy: -155.153439 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -542.542703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.542703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700102 (E_RNA) where: Base-Base interactions energy: -398.620 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.008 local terms energy: -144.072474 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -44.465 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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -533.790376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.790376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.404525 (E_RNA) where: Base-Base interactions energy: -386.441 where: short stacking energy: -150.994 Base-Backbone interact. energy: -0.015 local terms energy: -148.347509 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -513.340560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.340560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.840038 (E_RNA) where: Base-Base interactions energy: -370.142 where: short stacking energy: -140.946 Base-Backbone interact. energy: -0.000 local terms energy: -143.697235 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -43.665 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: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -401.997803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.997803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.174646 (E_RNA) where: Base-Base interactions energy: -297.117 where: short stacking energy: -104.715 Base-Backbone interact. energy: -0.734 local terms energy: -107.599294 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -571.102645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.102645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.500921 (E_RNA) where: Base-Base interactions energy: -413.237 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.002 local terms energy: -158.261884 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -50.305 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: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -570.194754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.194754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.239616 (E_RNA) where: Base-Base interactions energy: -405.196 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.001 local terms energy: -165.043373 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -557.780620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.780620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.070051 (E_RNA) where: Base-Base interactions energy: -399.266 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.001 local terms energy: -159.141920 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -569.158867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.158867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.281225 (E_RNA) where: Base-Base interactions energy: -409.450 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.164 local terms energy: -159.666983 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -547.919555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.919555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.089731 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.002 local terms energy: -148.673191 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -547.713634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.713634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.782127 (E_RNA) where: Base-Base interactions energy: -398.839 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.003 local terms energy: -149.011988 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -531.997901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.997901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.206670 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -151.192 Base-Backbone interact. energy: -0.026 local terms energy: -153.803040 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -522.907058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.907058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.671842 (E_RNA) where: Base-Base interactions energy: -377.772 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.874 local terms energy: -145.025917 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -523.398933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.398933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.613759 (E_RNA) where: Base-Base interactions energy: -381.654 where: short stacking energy: -147.783 Base-Backbone interact. energy: 1.551 local terms energy: -143.510602 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -408.793039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.793039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.098130 (E_RNA) where: Base-Base interactions energy: -308.797 where: short stacking energy: -111.810 Base-Backbone interact. energy: 0.664 local terms energy: -109.965200 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 9.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -581.800162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.800162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.068561 (E_RNA) where: Base-Base interactions energy: -423.604 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.002 local terms energy: -158.462106 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -570.093704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.093704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.305985 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.000 local terms energy: -163.370393 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -559.753362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.753362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.082071 (E_RNA) where: Base-Base interactions energy: -405.435 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.009 local terms energy: -154.638024 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -45.778 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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -565.415351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.415351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.571049 (E_RNA) where: Base-Base interactions energy: -410.919 where: short stacking energy: -159.022 Base-Backbone interact. energy: 2.476 local terms energy: -157.127908 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -45.697 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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -555.134662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.134662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.625348 (E_RNA) where: Base-Base interactions energy: -410.056 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.003 local terms energy: -145.566819 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -42.629 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: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -565.140778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.140778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.232197 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.001 local terms energy: -151.284236 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -46.377 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: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -524.067657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.067657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.573995 (E_RNA) where: Base-Base interactions energy: -377.572 where: short stacking energy: -148.048 Base-Backbone interact. energy: 0.996 local terms energy: -147.998459 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -530.575451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.575451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.715927 (E_RNA) where: Base-Base interactions energy: -390.666 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.166 local terms energy: -139.883855 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -44.962 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: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -528.346825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.346825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.656382 (E_RNA) where: Base-Base interactions energy: -392.432 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.033 local terms energy: -136.271542 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -430.403485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.403485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.486189 (E_RNA) where: Base-Base interactions energy: -321.055 where: short stacking energy: -120.284 Base-Backbone interact. energy: -0.325 local terms energy: -110.105931 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -575.388514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.388514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.792171 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.002 local terms energy: -155.181917 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -577.810335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.810335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.933797 (E_RNA) where: Base-Base interactions energy: -415.289 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.000 local terms energy: -162.686196 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -560.903882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.903882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.000784 (E_RNA) where: Base-Base interactions energy: -410.707 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.787 local terms energy: -149.506015 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -48.627 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: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -552.412233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.412233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.845024 (E_RNA) where: Base-Base interactions energy: -401.187 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.104 local terms energy: -151.554335 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -553.066331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.066331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.193294 (E_RNA) where: Base-Base interactions energy: -403.243 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.001 local terms energy: -149.949223 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -47.375 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: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -542.498235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.498235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799826 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.289 local terms energy: -142.053274 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -44.545 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -538.845059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.845059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.226578 (E_RNA) where: Base-Base interactions energy: -394.303 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.002 local terms energy: -144.922393 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -44.864 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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -523.080568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.080568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.279439 (E_RNA) where: Base-Base interactions energy: -380.507 where: short stacking energy: -149.627 Base-Backbone interact. energy: -0.285 local terms energy: -142.487881 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -43.188 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: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -519.625542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.625542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.041134 (E_RNA) where: Base-Base interactions energy: -383.477 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.004 local terms energy: -136.559305 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -448.948981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.948981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.887738 (E_RNA) where: Base-Base interactions energy: -344.847 where: short stacking energy: -122.145 Base-Backbone interact. energy: 0.151 local terms energy: -105.270002 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -581.909832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.909832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.253430 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.002 local terms energy: -170.225979 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.374 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: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -577.437471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.437471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.998282 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.015 local terms energy: -168.040144 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -570.248008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.248008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.674137 (E_RNA) where: Base-Base interactions energy: -416.727 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.287 local terms energy: -153.660564 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -565.100167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.100167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.835949 (E_RNA) where: Base-Base interactions energy: -410.634 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.593 local terms energy: -154.609897 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -47.059 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: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -540.270831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.270831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.537721 (E_RNA) where: Base-Base interactions energy: -404.392 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.212 local terms energy: -135.933386 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -47.303 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: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -546.967880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.967880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.165805 (E_RNA) where: Base-Base interactions energy: -395.611 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.034 local terms energy: -151.520604 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -540.958525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.958525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.506202 (E_RNA) where: Base-Base interactions energy: -388.932 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.404 local terms energy: -152.170759 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -45.084 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: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -541.716694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.716694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.970171 (E_RNA) where: Base-Base interactions energy: -399.991 where: short stacking energy: -152.044 Base-Backbone interact. energy: -0.349 local terms energy: -141.630240 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -45.565 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: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -508.770739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.770739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.151354 (E_RNA) where: Base-Base interactions energy: -383.352 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.005 local terms energy: -125.794668 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -45.606 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: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -477.549598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.549598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.355002 (E_RNA) where: Base-Base interactions energy: -355.076 where: short stacking energy: -137.744 Base-Backbone interact. energy: -2.142 local terms energy: -121.136837 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -578.665856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.665856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.755713 (E_RNA) where: Base-Base interactions energy: -415.595 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.313 local terms energy: -162.847276 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -581.535472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.535472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.729631 (E_RNA) where: Base-Base interactions energy: -420.952 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.000 local terms energy: -160.777242 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -576.874459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.874459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.882944 (E_RNA) where: Base-Base interactions energy: -419.122 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.281 local terms energy: -157.479164 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -47.361 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: 232 Temperature: 1.050000 Total energy: -562.457376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.457376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.494788 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.164 local terms energy: -154.939901 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -557.281682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.281682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.778780 (E_RNA) where: Base-Base interactions energy: -400.389 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.002 local terms energy: -157.388158 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -45.738 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: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -538.393765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.393765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.108883 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.010 local terms energy: -144.260251 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -529.419290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.419290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.886778 (E_RNA) where: Base-Base interactions energy: -375.979 where: short stacking energy: -147.667 Base-Backbone interact. energy: -0.012 local terms energy: -153.895844 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -539.559298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.559298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.961014 (E_RNA) where: Base-Base interactions energy: -388.426 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.007 local terms energy: -151.527796 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -44.335 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: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -509.480371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.480371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.745514 (E_RNA) where: Base-Base interactions energy: -378.663 where: short stacking energy: -138.490 Base-Backbone interact. energy: -0.011 local terms energy: -131.071588 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -449.348261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.348261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.873664 (E_RNA) where: Base-Base interactions energy: -333.521 where: short stacking energy: -120.924 Base-Backbone interact. energy: -0.595 local terms energy: -116.577874 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -586.471794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.526236 (E_RNA) where: Base-Base interactions energy: -425.785 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.001 local terms energy: -161.480704 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -575.137382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.137382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.370435 (E_RNA) where: Base-Base interactions energy: -414.862 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.004 local terms energy: -160.503992 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.251 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: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -580.987448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.987448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.379265 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.042 local terms energy: -161.543285 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -562.585818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.585818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.947200 (E_RNA) where: Base-Base interactions energy: -409.102 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.118 local terms energy: -153.726992 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -557.501179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.501179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.720996 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.000 local terms energy: -150.486991 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -48.353 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: 233 Temperature: 1.150000 Total energy: -533.822035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.822035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.401560 (E_RNA) where: Base-Base interactions energy: -395.420 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.635 local terms energy: -139.495075 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -542.614208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.614208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.023439 (E_RNA) where: Base-Base interactions energy: -391.516 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.002 local terms energy: -152.412646 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -526.565495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.565495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.736397 (E_RNA) where: Base-Base interactions energy: -384.058 where: short stacking energy: -148.998 Base-Backbone interact. energy: -0.019 local terms energy: -142.659591 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -42.601 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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -503.802718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.802718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.336820 (E_RNA) where: Base-Base interactions energy: -370.293 where: short stacking energy: -139.960 Base-Backbone interact. energy: -0.008 local terms energy: -134.036503 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -461.823832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.823832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.976717 (E_RNA) where: Base-Base interactions energy: -343.165 where: short stacking energy: -120.998 Base-Backbone interact. energy: 3.068 local terms energy: -125.879903 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 4.153 (S_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: 234 Temperature: 0.900000 Total energy: -575.824516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.824516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004737 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.004 local terms energy: -170.458165 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -576.941460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.941460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.147124 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.042 local terms energy: -159.475522 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -566.276913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.276913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.337932 (E_RNA) where: Base-Base interactions energy: -416.001 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.000 local terms energy: -150.336357 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -47.422 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -560.897903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.897903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.993393 (E_RNA) where: Base-Base interactions energy: -407.038 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.016 local terms energy: -153.939664 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -546.512599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.512599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.746195 (E_RNA) where: Base-Base interactions energy: -397.837 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.012 local terms energy: -148.897172 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -45.301 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: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -535.215254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.215254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.415308 (E_RNA) where: Base-Base interactions energy: -387.027 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.005 local terms energy: -148.383437 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -548.094065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.094065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.441407 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.008 local terms energy: -147.765940 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -45.600 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: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -527.264183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.264183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.429108 (E_RNA) where: Base-Base interactions energy: -394.010 where: short stacking energy: -152.529 Base-Backbone interact. energy: -0.005 local terms energy: -133.414387 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -47.779 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -513.009218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.009218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.726936 (E_RNA) where: Base-Base interactions energy: -368.572 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.101 local terms energy: -145.053741 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -444.955502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.955502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.711935 (E_RNA) where: Base-Base interactions energy: -330.135 where: short stacking energy: -120.749 Base-Backbone interact. energy: 1.839 local terms energy: -118.853847 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -571.379407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.379407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.439148 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -157.976 Base-Backbone interact. energy: 0.366 local terms energy: -159.774264 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -45.602 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: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -569.144271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.144271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.561886 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.123 local terms energy: -157.617610 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -47.503 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: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -567.847012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.847012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.013229 (E_RNA) where: Base-Base interactions energy: -409.740 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.008 local terms energy: -158.265040 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.467 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: 235 Temperature: 1.050000 Total energy: -568.948591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.948591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.305896 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.000 local terms energy: -159.636913 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -559.901220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.901220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.062834 (E_RNA) where: Base-Base interactions energy: -404.447 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.156 local terms energy: -156.148566 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -544.095340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.095340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.471839 (E_RNA) where: Base-Base interactions energy: -395.162 where: short stacking energy: -157.009 Base-Backbone interact. energy: -0.024 local terms energy: -149.285385 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -519.740568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.740568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.859176 (E_RNA) where: Base-Base interactions energy: -377.279 where: short stacking energy: -143.721 Base-Backbone interact. energy: 0.372 local terms energy: -142.952022 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -42.223 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: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -523.415839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.415839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.084220 (E_RNA) where: Base-Base interactions energy: -392.160 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.044 local terms energy: -132.233821 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -520.914594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.914594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.881649 (E_RNA) where: Base-Base interactions energy: -390.667 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.012 local terms energy: -132.936011 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -441.038935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.038935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.560042 (E_RNA) where: Base-Base interactions energy: -330.017 where: short stacking energy: -128.450 Base-Backbone interact. energy: -0.228 local terms energy: -116.413296 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -568.353835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.353835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.230610 (E_RNA) where: Base-Base interactions energy: -415.558 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.241 local terms energy: -153.838031 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -562.932536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.932536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.961329 (E_RNA) where: Base-Base interactions energy: -405.891 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.171 local terms energy: -156.899345 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -574.999767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.999767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.489442 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.006 local terms energy: -166.359470 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -556.038918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.038918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.519507 (E_RNA) where: Base-Base interactions energy: -406.819 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.003 local terms energy: -151.349114 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -546.010989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.010989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.235686 (E_RNA) where: Base-Base interactions energy: -390.114 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.935 local terms energy: -155.186451 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -46.028 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: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -553.274243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.274243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.353159 (E_RNA) where: Base-Base interactions energy: -402.925 where: short stacking energy: -153.440 Base-Backbone interact. energy: -0.002 local terms energy: -151.993210 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -539.185980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.185980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.703325 (E_RNA) where: Base-Base interactions energy: -391.120 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.019 local terms energy: -148.564011 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -46.976 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: 236 Temperature: 1.250000 Total energy: -519.590635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.590635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.062001 (E_RNA) where: Base-Base interactions energy: -386.474 where: short stacking energy: -149.357 Base-Backbone interact. energy: -0.006 local terms energy: -134.089010 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -529.691623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.691623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.326292 (E_RNA) where: Base-Base interactions energy: -396.955 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.001 local terms energy: -133.370324 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -40.851 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: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -442.608879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.608879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.707613 (E_RNA) where: Base-Base interactions energy: -335.913 where: short stacking energy: -125.926 Base-Backbone interact. energy: -0.174 local terms energy: -112.232940 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.612 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -585.910172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.080613 (E_RNA) where: Base-Base interactions energy: -419.618 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.003 local terms energy: -166.459035 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -52.367 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: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -570.547714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.547714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.767514 (E_RNA) where: Base-Base interactions energy: -410.169 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.002 local terms energy: -160.597296 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -47.899 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: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -557.597238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.597238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.818397 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.177 local terms energy: -147.811446 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -44.400 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: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -547.391085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.391085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.934129 (E_RNA) where: Base-Base interactions energy: -407.760 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.002 local terms energy: -140.172146 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -553.207156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.207156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.523422 (E_RNA) where: Base-Base interactions energy: -402.649 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.002 local terms energy: -151.024756 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -545.011057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.011057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.344822 (E_RNA) where: Base-Base interactions energy: -396.698 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.680 local terms energy: -147.966182 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -46.266 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: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -526.077870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.077870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.349112 (E_RNA) where: Base-Base interactions energy: -397.619 where: short stacking energy: -151.556 Base-Backbone interact. energy: -0.014 local terms energy: -128.716725 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -40.783 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: 237 Temperature: 1.250000 Total energy: -541.400541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.400541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.703083 (E_RNA) where: Base-Base interactions energy: -396.792 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.017 local terms energy: -145.957128 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -506.442959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.442959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.375971 (E_RNA) where: Base-Base interactions energy: -374.624 where: short stacking energy: -137.429 Base-Backbone interact. energy: -0.026 local terms energy: -138.900024 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -463.376473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.376473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.936708 (E_RNA) where: Base-Base interactions energy: -336.695 where: short stacking energy: -124.517 Base-Backbone interact. energy: 0.160 local terms energy: -128.006746 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -574.272487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.272487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.389300 (E_RNA) where: Base-Base interactions energy: -414.765 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.060 local terms energy: -159.564143 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -573.767347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.767347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.777972 (E_RNA) where: Base-Base interactions energy: -416.013 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.129 local terms energy: -157.635943 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -560.597131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.597131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.015349 (E_RNA) where: Base-Base interactions energy: -403.792 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.197 local terms energy: -157.316089 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -558.574724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.574724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.963869 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.004 local terms energy: -148.923246 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.938 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: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -554.119971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.119971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.433494 (E_RNA) where: Base-Base interactions energy: -395.531 where: short stacking energy: -152.019 Base-Backbone interact. energy: -0.025 local terms energy: -158.876845 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -46.685 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: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -545.463434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.463434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.691942 (E_RNA) where: Base-Base interactions energy: -393.487 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.045 local terms energy: -152.159808 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -541.655891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.655891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.756561 (E_RNA) where: Base-Base interactions energy: -390.335 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.002 local terms energy: -151.418975 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -47.677 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -530.228961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.228961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.831892 (E_RNA) where: Base-Base interactions energy: -394.256 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.291 local terms energy: -136.284935 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -522.888641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.888641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.652645 (E_RNA) where: Base-Base interactions energy: -383.032 where: short stacking energy: -142.759 Base-Backbone interact. energy: -0.492 local terms energy: -140.128509 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -439.209029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.209029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.973202 (E_RNA) where: Base-Base interactions energy: -331.803 where: short stacking energy: -109.499 Base-Backbone interact. energy: -0.085 local terms energy: -108.085291 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -23.530 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: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -571.940441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.940441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.196136 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.485 local terms energy: -156.656846 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -572.211526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.211526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.405582 (E_RNA) where: Base-Base interactions energy: -415.121 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.001 local terms energy: -157.284002 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -564.191378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.191378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.369081 (E_RNA) where: Base-Base interactions energy: -408.949 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.002 local terms energy: -155.418255 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -555.407417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.407417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.926222 (E_RNA) where: Base-Base interactions energy: -396.715 where: short stacking energy: -147.662 Base-Backbone interact. energy: -0.010 local terms energy: -159.200733 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -46.550 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: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -559.557887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.557887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.068556 (E_RNA) where: Base-Base interactions energy: -398.629 where: short stacking energy: -152.373 Base-Backbone interact. energy: 3.323 local terms energy: -164.762137 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -549.072414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.072414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.241540 (E_RNA) where: Base-Base interactions energy: -398.310 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.073 local terms energy: -151.859301 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -528.495154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.495154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.831232 (E_RNA) where: Base-Base interactions energy: -387.481 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.242 local terms energy: -141.108635 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -533.511934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.511934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.809120 (E_RNA) where: Base-Base interactions energy: -393.971 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.093 local terms energy: -140.556955 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -512.983555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.983555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.226215 (E_RNA) where: Base-Base interactions energy: -373.918 where: short stacking energy: -144.483 Base-Backbone interact. energy: -0.184 local terms energy: -139.123260 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -428.110842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.110842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.324053 (E_RNA) where: Base-Base interactions energy: -327.389 where: short stacking energy: -108.738 Base-Backbone interact. energy: 0.711 local terms energy: -102.646060 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -24.607 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: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -576.145864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.145864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.571167 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.002 local terms energy: -158.073440 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -575.838985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.838985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.142270 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.122 local terms energy: -164.555235 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -554.222556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.222556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.476243 (E_RNA) where: Base-Base interactions energy: -402.741 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.288 local terms energy: -151.446575 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -554.768677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.768677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.867025 (E_RNA) where: Base-Base interactions energy: -402.752 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.002 local terms energy: -152.112821 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -554.359918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.359918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636937 (E_RNA) where: Base-Base interactions energy: -400.767 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.016 local terms energy: -156.169253 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -551.658191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.658191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.048822 (E_RNA) where: Base-Base interactions energy: -400.098 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.001 local terms energy: -151.950130 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -531.209623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.209623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.782521 (E_RNA) where: Base-Base interactions energy: -383.173 where: short stacking energy: -155.905 Base-Backbone interact. energy: 0.256 local terms energy: -148.865497 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -42.325 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: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -534.447209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.447209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.838655 (E_RNA) where: Base-Base interactions energy: -390.675 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.547 local terms energy: -143.616107 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -521.352383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.352383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.638195 (E_RNA) where: Base-Base interactions energy: -391.928 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.073 local terms energy: -129.636436 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -43.591 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: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -437.612191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.612191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.648650 (E_RNA) where: Base-Base interactions energy: -335.703 where: short stacking energy: -125.236 Base-Backbone interact. energy: -0.240 local terms energy: -102.705202 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -587.531248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.888442 (E_RNA) where: Base-Base interactions energy: -422.873 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.036 local terms energy: -164.979991 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -575.806373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.806373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.956247 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.000 local terms energy: -162.227569 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -48.926 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: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -562.093875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.093875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.498270 (E_RNA) where: Base-Base interactions energy: -411.489 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.256 local terms energy: -150.753514 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -559.817627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.817627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.847393 (E_RNA) where: Base-Base interactions energy: -408.111 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.003 local terms energy: -152.907166 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -549.683337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.683337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.716210 (E_RNA) where: Base-Base interactions energy: -396.523 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.002 local terms energy: -153.191259 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -45.420 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: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -530.108403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.108403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.321433 (E_RNA) where: Base-Base interactions energy: -382.838 where: short stacking energy: -145.031 Base-Backbone interact. energy: -0.303 local terms energy: -147.252295 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -538.812410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.812410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.183259 (E_RNA) where: Base-Base interactions energy: -388.558 where: short stacking energy: -147.038 Base-Backbone interact. energy: 0.714 local terms energy: -151.339591 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -533.746413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.746413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.016197 (E_RNA) where: Base-Base interactions energy: -383.328 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.130 local terms energy: -150.557785 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -514.271173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.271173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.674632 (E_RNA) where: Base-Base interactions energy: -386.560 where: short stacking energy: -148.485 Base-Backbone interact. energy: 0.289 local terms energy: -128.403073 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -41.810 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: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -454.095912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.095912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.834648 (E_RNA) where: Base-Base interactions energy: -351.802 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.052 local terms energy: -102.980604 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -31.874 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: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -590.551525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.551525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.698182 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.047 local terms energy: -167.867034 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -48.785 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -582.655707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.655707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.769306 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.001 local terms energy: -163.309563 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -573.776720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.776720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.402560 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.004 local terms energy: -160.129433 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -561.916535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.916535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301981 (E_RNA) where: Base-Base interactions energy: -406.563 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.004 local terms energy: -155.734917 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -549.215720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.215720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287341 (E_RNA) where: Base-Base interactions energy: -400.667 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.581 local terms energy: -148.038683 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -46.330 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: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -543.732479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.732479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.986775 (E_RNA) where: Base-Base interactions energy: -402.862 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.042 local terms energy: -141.082469 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -541.081579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.081579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.431471 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.019 local terms energy: -153.784054 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -531.334721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.334721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.919241 (E_RNA) where: Base-Base interactions energy: -381.525 where: short stacking energy: -146.267 Base-Backbone interact. energy: -0.005 local terms energy: -150.389220 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -466.969325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.969325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.766721 (E_RNA) where: Base-Base interactions energy: -340.759 where: short stacking energy: -125.353 Base-Backbone interact. energy: -0.363 local terms energy: -127.644423 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 1.797 (S_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: 242 Temperature: 1.350000 Total energy: -499.499618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.499618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.733402 (E_RNA) where: Base-Base interactions energy: -377.272 where: short stacking energy: -144.841 Base-Backbone interact. energy: -0.024 local terms energy: -122.732834 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -577.401197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.401197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.562464 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.577 local terms energy: -162.685720 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.205 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: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -575.582800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.582800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.898448 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.003 local terms energy: -160.254003 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -574.839347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.839347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.250570 (E_RNA) where: Base-Base interactions energy: -413.322 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.159 local terms energy: -161.769448 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -560.475446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.475446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.559075 (E_RNA) where: Base-Base interactions energy: -401.786 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.004 local terms energy: -158.769281 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.494 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: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -535.232365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.232365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.351484 (E_RNA) where: Base-Base interactions energy: -380.232 where: short stacking energy: -147.725 Base-Backbone interact. energy: -0.133 local terms energy: -154.986569 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -46.874 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: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -540.327206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.327206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.676085 (E_RNA) where: Base-Base interactions energy: -398.505 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.028 local terms energy: -142.143617 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -546.845785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.845785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.371698 (E_RNA) where: Base-Base interactions energy: -396.309 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.305 local terms energy: -150.758304 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -48.381 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: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -534.780240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.780240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.190160 (E_RNA) where: Base-Base interactions energy: -387.584 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.045 local terms energy: -147.561184 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -46.270 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: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -468.775222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.775222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.328899 (E_RNA) where: Base-Base interactions energy: -349.867 where: short stacking energy: -128.572 Base-Backbone interact. energy: -0.509 local terms energy: -120.952948 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 2.554 (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: 243 Temperature: 1.350000 Total energy: -512.707315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.707315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.981024 (E_RNA) where: Base-Base interactions energy: -374.366 where: short stacking energy: -149.677 Base-Backbone interact. energy: -0.007 local terms energy: -138.608476 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -43.402 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: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -574.898524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.898524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.115806 (E_RNA) where: Base-Base interactions energy: -416.424 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.041 local terms energy: -158.650887 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -571.818187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.844726 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.000 local terms energy: -161.998979 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -559.444766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.444766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.591542 (E_RNA) where: Base-Base interactions energy: -403.408 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.003 local terms energy: -156.180199 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -564.155959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.155959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.295863 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.015 local terms energy: -150.459490 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -44.402 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -563.324898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.324898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.696556 (E_RNA) where: Base-Base interactions energy: -413.920 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.001 local terms energy: -149.775804 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -45.177 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -539.113650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.113650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.304023 (E_RNA) where: Base-Base interactions energy: -389.425 where: short stacking energy: -151.439 Base-Backbone interact. energy: 0.080 local terms energy: -149.958999 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -44.132 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: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -531.820987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.820987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.031468 (E_RNA) where: Base-Base interactions energy: -399.396 where: short stacking energy: -158.492 Base-Backbone interact. energy: 1.584 local terms energy: -134.218880 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -525.929728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.929728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.309318 (E_RNA) where: Base-Base interactions energy: -392.913 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.005 local terms energy: -133.391669 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -49.525 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: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -502.304469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.304469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.675029 (E_RNA) where: Base-Base interactions energy: -361.419 where: short stacking energy: -139.159 Base-Backbone interact. energy: -0.598 local terms energy: -140.657892 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -39.514 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: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -467.048800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.048800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.721051 (E_RNA) where: Base-Base interactions energy: -350.548 where: short stacking energy: -134.231 Base-Backbone interact. energy: 1.454 local terms energy: -119.626847 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -573.425083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.425083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.524647 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.002 local terms energy: -160.342931 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -47.452 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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -575.266530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.266530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433745 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.041 local terms energy: -159.487091 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -47.641 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: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -565.103633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.103633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.469202 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.002 local terms energy: -159.095600 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -46.035 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -559.089551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.089551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.144469 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.242 local terms energy: -150.427057 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -547.408731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.408731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.072601 (E_RNA) where: Base-Base interactions energy: -393.507 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.014 local terms energy: -154.552331 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -547.993962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.993962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.134215 (E_RNA) where: Base-Base interactions energy: -398.064 where: short stacking energy: -151.669 Base-Backbone interact. energy: 0.530 local terms energy: -150.599841 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -541.608783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.608783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.372152 (E_RNA) where: Base-Base interactions energy: -390.714 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.215 local terms energy: -151.442681 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -524.241920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.241920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.598068 (E_RNA) where: Base-Base interactions energy: -389.132 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.051 local terms energy: -135.414588 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -525.763256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.763256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.380166 (E_RNA) where: Base-Base interactions energy: -375.032 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.003 local terms energy: -151.578103 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.617 (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: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -473.252913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.252913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.732305 (E_RNA) where: Base-Base interactions energy: -355.641 where: short stacking energy: -138.081 Base-Backbone interact. energy: -0.175 local terms energy: -117.915861 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -587.562560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.562560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.688783 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.002 local terms energy: -164.263558 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -575.482384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.482384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.664814 (E_RNA) where: Base-Base interactions energy: -413.279 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.251 local terms energy: -162.134648 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -568.734509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.734509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.160408 (E_RNA) where: Base-Base interactions energy: -409.564 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.005 local terms energy: -159.591994 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -564.853236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.853236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.969610 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.591 local terms energy: -150.231070 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.658 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: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -551.513848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.513848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.862033 (E_RNA) where: Base-Base interactions energy: -386.832 where: short stacking energy: -152.518 Base-Backbone interact. energy: -1.004 local terms energy: -164.026303 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -47.049 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: 246 Temperature: 1.150000 Total energy: -544.064960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.064960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.612620 (E_RNA) where: Base-Base interactions energy: -394.928 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.030 local terms energy: -151.979855 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -539.442184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.442184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.581944 (E_RNA) where: Base-Base interactions energy: -393.259 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.003 local terms energy: -146.319584 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -540.085284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.085284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.602612 (E_RNA) where: Base-Base interactions energy: -386.559 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.003 local terms energy: -154.041234 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -46.868 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: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -527.574837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.574837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.991513 (E_RNA) where: Base-Base interactions energy: -378.118 where: short stacking energy: -141.737 Base-Backbone interact. energy: -0.230 local terms energy: -149.642773 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -46.164 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: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -451.599992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.599992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.100917 (E_RNA) where: Base-Base interactions energy: -333.887 where: short stacking energy: -122.863 Base-Backbone interact. energy: -0.402 local terms energy: -120.811906 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -584.730829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.730829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.187075 (E_RNA) where: Base-Base interactions energy: -421.761 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.315 local terms energy: -163.111214 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -575.261564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.261564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.363970 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.001 local terms energy: -155.525489 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -570.341649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.341649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.707768 (E_RNA) where: Base-Base interactions energy: -415.053 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.028 local terms energy: -155.812260 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -562.128617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.128617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.439453 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.011 local terms energy: -156.164385 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -552.062819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.062819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.106714 (E_RNA) where: Base-Base interactions energy: -401.093 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.004 local terms energy: -151.009557 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -44.641 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: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -563.796823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.796823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.932715 (E_RNA) where: Base-Base interactions energy: -407.900 where: short stacking energy: -156.307 Base-Backbone interact. energy: -0.001 local terms energy: -156.658730 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -535.864559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.864559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.453396 (E_RNA) where: Base-Base interactions energy: -392.225 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.084 local terms energy: -144.143787 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -552.051486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.051486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.215947 (E_RNA) where: Base-Base interactions energy: -399.151 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.007 local terms energy: -153.058310 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -47.694 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: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -520.610902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.610902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.932387 (E_RNA) where: Base-Base interactions energy: -377.935 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.677 local terms energy: -142.319655 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -457.087784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.087784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.030592 (E_RNA) where: Base-Base interactions energy: -337.975 where: short stacking energy: -130.311 Base-Backbone interact. energy: 1.308 local terms energy: -124.363644 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -579.331006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.331006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.774534 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.003 local terms energy: -169.626602 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -572.922499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.922499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.980167 (E_RNA) where: Base-Base interactions energy: -410.356 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.000 local terms energy: -162.623898 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -46.778 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: 248 Temperature: 1.000000 Total energy: -571.816697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.816697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.066993 (E_RNA) where: Base-Base interactions energy: -408.813 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.005 local terms energy: -163.248917 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -570.962862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.962862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.265353 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.200 local terms energy: -168.055712 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -548.917189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.917189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.330314 (E_RNA) where: Base-Base interactions energy: -399.306 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.056 local terms energy: -149.968076 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -46.829 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -553.885812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.885812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.112917 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.677 local terms energy: -157.631970 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -529.616387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.616387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.858310 (E_RNA) where: Base-Base interactions energy: -393.245 where: short stacking energy: -152.928 Base-Backbone interact. energy: -0.136 local terms energy: -136.477253 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -518.316637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.316637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.403414 (E_RNA) where: Base-Base interactions energy: -382.562 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.015 local terms energy: -135.826599 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -512.922571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.922571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.467288 (E_RNA) where: Base-Base interactions energy: -382.524 where: short stacking energy: -145.620 Base-Backbone interact. energy: 2.270 local terms energy: -136.653183 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.440 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -452.487320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.487320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.480377 (E_RNA) where: Base-Base interactions energy: -337.360 where: short stacking energy: -137.434 Base-Backbone interact. energy: 0.453 local terms energy: -118.573438 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -582.527705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.633911 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.280 local terms energy: -156.728153 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -570.070228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.070228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.264390 (E_RNA) where: Base-Base interactions energy: -414.976 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.001 local terms energy: -156.068267 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -572.903137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.040116 (E_RNA) where: Base-Base interactions energy: -421.412 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.280 local terms energy: -151.348334 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -50.372 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: 249 Temperature: 1.050000 Total energy: -562.316088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.316088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.414210 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -158.215 Base-Backbone interact. energy: 0.049 local terms energy: -159.258435 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -557.002208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.002208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.330535 (E_RNA) where: Base-Base interactions energy: -408.241 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.092 local terms energy: -149.424539 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -544.981978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.981978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.285650 (E_RNA) where: Base-Base interactions energy: -407.813 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.306 local terms energy: -137.166822 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -45.268 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -553.232947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.232947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.810576 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.158 local terms energy: -156.684211 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -516.224145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.224145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.636587 (E_RNA) where: Base-Base interactions energy: -374.223 where: short stacking energy: -136.710 Base-Backbone interact. energy: -0.211 local terms energy: -142.203488 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -47.704 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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -507.669615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.669615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.035904 (E_RNA) where: Base-Base interactions energy: -372.106 where: short stacking energy: -142.362 Base-Backbone interact. energy: -0.002 local terms energy: -135.928378 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -45.435 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: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -432.486415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.486415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.809967 (E_RNA) where: Base-Base interactions energy: -328.870 where: short stacking energy: -123.721 Base-Backbone interact. energy: 1.676 local terms energy: -108.616373 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 3.324 (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: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -581.695482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.804816 (E_RNA) where: Base-Base interactions energy: -410.046 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.000 local terms energy: -171.757959 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -50.434 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: 250 Temperature: 0.950000 Total energy: -583.122811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.122811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.216045 (E_RNA) where: Base-Base interactions energy: -416.751 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.221 local terms energy: -166.244947 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.854 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: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -573.770570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.770570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.992426 (E_RNA) where: Base-Base interactions energy: -411.006 where: short stacking energy: -164.365 Base-Backbone interact. energy: 0.770 local terms energy: -163.756444 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -569.726604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.726604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.834744 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.005 local terms energy: -155.165741 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -46.133 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: 250 Temperature: 1.100000 Total energy: -539.303162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.303162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.684469 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.346 local terms energy: -139.412308 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -45.417 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: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -546.339410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.339410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.673624 (E_RNA) where: Base-Base interactions energy: -393.726 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.236 local terms energy: -153.050827 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -516.253246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.253246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.513265 (E_RNA) where: Base-Base interactions energy: -391.578 where: short stacking energy: -155.234 Base-Backbone interact. energy: 0.119 local terms energy: -125.053409 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -526.374154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.374154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.670442 (E_RNA) where: Base-Base interactions energy: -381.364 where: short stacking energy: -151.717 Base-Backbone interact. energy: -0.019 local terms energy: -145.287083 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -45.604 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: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -439.740791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.740791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.644270 (E_RNA) where: Base-Base interactions energy: -324.655 where: short stacking energy: -123.328 Base-Backbone interact. energy: -0.010 local terms energy: -117.980099 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -494.821809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.821809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.303718 (E_RNA) where: Base-Base interactions energy: -368.759 where: short stacking energy: -140.374 Base-Backbone interact. energy: -0.110 local terms energy: -126.434122 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -39.264 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: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -581.882810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.882810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.000961 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.001 local terms energy: -163.416052 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -565.267286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.267286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418722 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.100 local terms energy: -153.749085 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -570.735552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.735552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.064665 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.063 local terms energy: -157.827165 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.247 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: 251 Temperature: 1.050000 Total energy: -553.572933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.572933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.634689 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.487 local terms energy: -146.643582 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -547.558461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.558461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.082811 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.058 local terms energy: -151.047250 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -47.088 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: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -530.913109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.913109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.145663 (E_RNA) where: Base-Base interactions energy: -396.320 where: short stacking energy: -148.918 Base-Backbone interact. energy: -0.722 local terms energy: -134.103050 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -42.899 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: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -521.929594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.929594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.134769 (E_RNA) where: Base-Base interactions energy: -382.782 where: short stacking energy: -143.959 Base-Backbone interact. energy: -0.114 local terms energy: -140.238005 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 1.205 (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: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -516.584223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.584223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.976281 (E_RNA) where: Base-Base interactions energy: -381.688 where: short stacking energy: -147.394 Base-Backbone interact. energy: 2.223 local terms energy: -137.511051 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -449.234833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.234833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.880416 (E_RNA) where: Base-Base interactions energy: -331.722 where: short stacking energy: -119.128 Base-Backbone interact. energy: -0.014 local terms energy: -118.143812 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -514.547052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.547052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.921783 (E_RNA) where: Base-Base interactions energy: -371.746 where: short stacking energy: -141.515 Base-Backbone interact. energy: -0.005 local terms energy: -144.365435 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -582.180663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.180663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597814 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.158 local terms energy: -163.067069 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -562.339555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.339555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.557618 (E_RNA) where: Base-Base interactions energy: -399.067 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.123 local terms energy: -164.467750 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -567.076115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.076115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.271964 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -163.014 Base-Backbone interact. energy: 0.189 local terms energy: -161.234510 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -554.374263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.374263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.691492 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.384 local terms energy: -152.521470 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -546.663595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.663595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.962019 (E_RNA) where: Base-Base interactions energy: -389.807 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.000 local terms energy: -157.154403 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -536.092231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.092231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.368599 (E_RNA) where: Base-Base interactions energy: -404.348 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.259 local terms energy: -131.761776 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -48.295 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: 252 Temperature: 1.200000 Total energy: -536.267399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.267399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.842971 (E_RNA) where: Base-Base interactions energy: -388.015 where: short stacking energy: -150.361 Base-Backbone interact. energy: 0.123 local terms energy: -149.057069 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -524.943251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.943251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.759331 (E_RNA) where: Base-Base interactions energy: -371.955 where: short stacking energy: -147.026 Base-Backbone interact. energy: -0.226 local terms energy: -153.578894 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -48.382 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: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -513.130111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.130111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.535498 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.291 local terms energy: -134.179796 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -436.423212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.423212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.455803 (E_RNA) where: Base-Base interactions energy: -322.863 where: short stacking energy: -125.648 Base-Backbone interact. energy: 0.040 local terms energy: -116.632167 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -587.466668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.466668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.606299 (E_RNA) where: Base-Base interactions energy: -419.641 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.002 local terms energy: -167.963332 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -571.848836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.848836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.068825 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.000 local terms energy: -161.913658 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -575.879604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.879604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.930820 (E_RNA) where: Base-Base interactions energy: -412.259 where: short stacking energy: -163.567 Base-Backbone interact. energy: 1.810 local terms energy: -165.481790 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -558.650495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.650495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.114292 (E_RNA) where: Base-Base interactions energy: -405.731 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.157 local terms energy: -153.226827 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.445 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: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -571.189527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.189527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.460536 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.003 local terms energy: -156.588570 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -548.688039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.688039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.833231 (E_RNA) where: Base-Base interactions energy: -397.742 where: short stacking energy: -153.272 Base-Backbone interact. energy: 0.108 local terms energy: -151.199591 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -47.610 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: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -529.996952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.996952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.232363 (E_RNA) where: Base-Base interactions energy: -396.929 where: short stacking energy: -148.904 Base-Backbone interact. energy: -0.015 local terms energy: -133.398576 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -515.189024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.189024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.742185 (E_RNA) where: Base-Base interactions energy: -387.231 where: short stacking energy: -145.799 Base-Backbone interact. energy: 2.176 local terms energy: -130.686631 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -520.123407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.123407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.222177 (E_RNA) where: Base-Base interactions energy: -388.986 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.004 local terms energy: -131.232497 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -45.031 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: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -433.673138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.673138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.004226 (E_RNA) where: Base-Base interactions energy: -317.321 where: short stacking energy: -125.569 Base-Backbone interact. energy: -0.337 local terms energy: -122.347090 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 6.331 (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: 254 Temperature: 0.900000 Total energy: -591.136639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.136639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.277232 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.001 local terms energy: -169.208304 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -49.837 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: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -571.841297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.841297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.927470 (E_RNA) where: Base-Base interactions energy: -415.065 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.336 local terms energy: -156.526493 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -553.603028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.603028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.839406 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.003 local terms energy: -149.674963 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -48.147 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: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -559.889446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.889446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.243882 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.239 local terms energy: -150.717150 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -47.440 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: 254 Temperature: 1.100000 Total energy: -547.586225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.586225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.882793 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.002 local terms energy: -154.965441 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -548.816827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.816827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.231204 (E_RNA) where: Base-Base interactions energy: -402.582 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.001 local terms energy: -146.648760 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -46.761 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: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -539.882448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.882448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.959557 (E_RNA) where: Base-Base interactions energy: -389.699 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.588 local terms energy: -149.673023 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -45.846 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: 254 Temperature: 1.250000 Total energy: -521.873348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.873348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.236748 (E_RNA) where: Base-Base interactions energy: -387.412 where: short stacking energy: -143.350 Base-Backbone interact. energy: -0.526 local terms energy: -137.220782 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.922 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -518.691463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.691463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.174430 (E_RNA) where: Base-Base interactions energy: -384.789 where: short stacking energy: -148.454 Base-Backbone interact. energy: -0.464 local terms energy: -133.921490 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -46.707 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: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -419.709708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.709708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.295827 (E_RNA) where: Base-Base interactions energy: -310.311 where: short stacking energy: -117.462 Base-Backbone interact. energy: -0.139 local terms energy: -113.845860 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -576.737388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.737388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.814227 (E_RNA) where: Base-Base interactions energy: -414.357 where: short stacking energy: -162.238 Base-Backbone interact. energy: 2.445 local terms energy: -164.902859 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -47.134 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: 255 Temperature: 0.950000 Total energy: -575.259182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.259182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.506618 (E_RNA) where: Base-Base interactions energy: -411.217 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.002 local terms energy: -164.288483 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -560.116370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.116370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.365265 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -155.530 Base-Backbone interact. energy: -0.002 local terms energy: -161.366410 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -550.565725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.565725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.807563 (E_RNA) where: Base-Base interactions energy: -398.764 where: short stacking energy: -158.462 Base-Backbone interact. energy: 1.972 local terms energy: -154.016047 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -47.401 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: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -548.542893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.542893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.946808 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.002 local terms energy: -147.598728 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -530.929744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.929744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.414595 (E_RNA) where: Base-Base interactions energy: -382.876 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.045 local terms energy: -148.494355 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -531.832862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.832862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.103636 (E_RNA) where: Base-Base interactions energy: -389.550 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.016 local terms energy: -142.537905 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -44.458 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: 255 Temperature: 1.250000 Total energy: -529.188590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.188590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.323276 (E_RNA) where: Base-Base interactions energy: -384.206 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.212 local terms energy: -148.496125 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.591 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -532.967825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.967825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.572018 (E_RNA) where: Base-Base interactions energy: -385.280 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.046 local terms energy: -148.246155 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -428.959477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.959477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.342829 (E_RNA) where: Base-Base interactions energy: -316.100 where: short stacking energy: -124.262 Base-Backbone interact. energy: -0.066 local terms energy: -117.176737 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -573.905480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.905480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.931756 (E_RNA) where: Base-Base interactions energy: -405.849 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.601 local terms energy: -167.481678 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -46.737 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: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -578.518575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.518575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.590477 (E_RNA) where: Base-Base interactions energy: -416.672 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.042 local terms energy: -162.207793 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -570.094358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.094358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424766 (E_RNA) where: Base-Base interactions energy: -408.047 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.003 local terms energy: -162.374447 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -49.892 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: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -555.837048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.837048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074130 (E_RNA) where: Base-Base interactions energy: -411.093 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.015 local terms energy: -144.965997 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -44.644 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: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -542.217864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.217864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.557491 (E_RNA) where: Base-Base interactions energy: -391.490 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.087 local terms energy: -150.980999 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -532.543947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.543947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.780284 (E_RNA) where: Base-Base interactions energy: -394.224 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.116 local terms energy: -138.440476 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -47.579 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: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -530.136236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.136236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.249395 (E_RNA) where: Base-Base interactions energy: -380.552 where: short stacking energy: -148.329 Base-Backbone interact. energy: 0.168 local terms energy: -149.864951 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -44.022 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: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -525.661127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.661127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.982264 (E_RNA) where: Base-Base interactions energy: -376.965 where: short stacking energy: -142.494 Base-Backbone interact. energy: -0.846 local terms energy: -148.171759 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -46.229 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: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -513.754201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.754201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.352085 (E_RNA) where: Base-Base interactions energy: -370.673 where: short stacking energy: -139.775 Base-Backbone interact. energy: -0.030 local terms energy: -143.648164 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -417.193677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.193677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.595218 (E_RNA) where: Base-Base interactions energy: -312.938 where: short stacking energy: -116.341 Base-Backbone interact. energy: 1.483 local terms energy: -110.140032 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -573.723613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.723613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.895594 (E_RNA) where: Base-Base interactions energy: -410.716 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.075 local terms energy: -163.105065 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -47.925 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: 257 Temperature: 0.950000 Total energy: -578.178343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.178343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.332973 (E_RNA) where: Base-Base interactions energy: -410.347 where: short stacking energy: -157.553 Base-Backbone interact. energy: 1.020 local terms energy: -169.005747 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -49.285 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: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -562.287120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.287120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.436609 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.575 local terms energy: -155.399422 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -550.010693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.010693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145107 (E_RNA) where: Base-Base interactions energy: -399.371 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.051 local terms energy: -150.722492 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -549.265841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.265841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.285329 (E_RNA) where: Base-Base interactions energy: -395.315 where: short stacking energy: -153.348 Base-Backbone interact. energy: -0.283 local terms energy: -153.686851 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -47.197 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: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -546.053438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.053438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.328485 (E_RNA) where: Base-Base interactions energy: -395.694 where: short stacking energy: -150.635 Base-Backbone interact. energy: -0.064 local terms energy: -150.570010 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -43.979 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: 257 Temperature: 1.200000 Total energy: -539.760677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.760677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.428383 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.088 local terms energy: -147.995956 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -533.914341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.914341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.044541 (E_RNA) where: Base-Base interactions energy: -381.860 where: short stacking energy: -144.408 Base-Backbone interact. energy: -0.589 local terms energy: -151.595456 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -46.694 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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -511.127258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.127258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.446215 (E_RNA) where: Base-Base interactions energy: -377.856 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.566 local terms energy: -133.024574 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -434.683105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.683105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.107998 (E_RNA) where: Base-Base interactions energy: -325.929 where: short stacking energy: -117.229 Base-Backbone interact. energy: 1.637 local terms energy: -114.815957 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 4.425 (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: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -580.857637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996275 (E_RNA) where: Base-Base interactions energy: -415.644 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.001 local terms energy: -165.351154 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -584.270304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.270304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.365564 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.412 local terms energy: -160.760105 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.632 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: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -563.914809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.914809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.179657 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.000 local terms energy: -150.793225 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -48.677 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: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -545.878737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.878737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.077507 (E_RNA) where: Base-Base interactions energy: -397.869 where: short stacking energy: -149.392 Base-Backbone interact. energy: -0.179 local terms energy: -148.030027 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -546.036498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.036498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.226562 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -155.667 Base-Backbone interact. energy: -0.627 local terms energy: -152.237950 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -44.951 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: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -534.686785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.686785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.173251 (E_RNA) where: Base-Base interactions energy: -394.030 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.055 local terms energy: -141.691640 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -538.862431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.862431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.447335 (E_RNA) where: Base-Base interactions energy: -388.921 where: short stacking energy: -146.959 Base-Backbone interact. energy: -0.095 local terms energy: -150.574150 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -536.581262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.581262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.366883 (E_RNA) where: Base-Base interactions energy: -388.325 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.112 local terms energy: -148.929841 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -47.708 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: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -524.846189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.846189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.402881 (E_RNA) where: Base-Base interactions energy: -392.600 where: short stacking energy: -148.941 Base-Backbone interact. energy: -0.620 local terms energy: -132.182590 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -424.160539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.160539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.372498 (E_RNA) where: Base-Base interactions energy: -318.169 where: short stacking energy: -125.567 Base-Backbone interact. energy: 1.198 local terms energy: -115.401168 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 8.212 (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: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -583.461086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.461086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.565169 (E_RNA) where: Base-Base interactions energy: -421.498 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.000 local terms energy: -162.066540 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -571.368164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.368164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.501301 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.000 local terms energy: -159.231176 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -567.626931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.775166 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.036 local terms energy: -156.323994 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -558.474544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.474544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887200 (E_RNA) where: Base-Base interactions energy: -408.257 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.004 local terms energy: -150.626746 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -44.373 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: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -539.299123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.299123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.507546 (E_RNA) where: Base-Base interactions energy: -400.361 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.001 local terms energy: -139.145278 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -534.488485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.488485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.786793 (E_RNA) where: Base-Base interactions energy: -389.931 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.793 local terms energy: -144.063473 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -40.162 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -539.658180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.658180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.848905 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.043 local terms energy: -141.239274 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -519.276752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.276752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.424847 (E_RNA) where: Base-Base interactions energy: -385.755 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.247 local terms energy: -133.423235 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -530.390501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.390501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.617671 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -148.105 Base-Backbone interact. energy: -0.001 local terms energy: -139.184492 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -44.720 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: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -445.531729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.531729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.297933 (E_RNA) where: Base-Base interactions energy: -323.613 where: short stacking energy: -121.582 Base-Backbone interact. energy: 1.676 local terms energy: -125.360912 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -583.503667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.503667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.702815 (E_RNA) where: Base-Base interactions energy: -418.887 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.020 local terms energy: -164.796373 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -51.161 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: 260 Temperature: 0.950000 Total energy: -584.188474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.188474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.397681 (E_RNA) where: Base-Base interactions energy: -419.327 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.628 local terms energy: -164.442793 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -553.193322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.193322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581374 (E_RNA) where: Base-Base interactions energy: -399.393 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.033 local terms energy: -154.155750 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -559.331263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.331263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.774949 (E_RNA) where: Base-Base interactions energy: -412.312 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.619 local terms energy: -146.843577 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -10.146 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -556.667431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.667431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.994874 (E_RNA) where: Base-Base interactions energy: -402.653 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.125 local terms energy: -155.069495 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -525.008681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.008681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.226576 (E_RNA) where: Base-Base interactions energy: -392.252 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.105 local terms energy: -132.870293 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -539.861958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.861958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.167975 (E_RNA) where: Base-Base interactions energy: -395.571 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.006 local terms energy: -144.651523 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.306 (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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -531.461749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.461749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.874686 (E_RNA) where: Base-Base interactions energy: -392.476 where: short stacking energy: -149.413 Base-Backbone interact. energy: -0.280 local terms energy: -139.193456 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -516.529052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.529052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.214176 (E_RNA) where: Base-Base interactions energy: -374.514 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.296 local terms energy: -143.404008 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -422.974755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.974755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.687186 (E_RNA) where: Base-Base interactions energy: -306.996 where: short stacking energy: -115.001 Base-Backbone interact. energy: -0.651 local terms energy: -121.040950 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -581.749089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.749089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.984984 (E_RNA) where: Base-Base interactions energy: -421.116 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.123 local terms energy: -160.745504 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -581.851275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.851275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.920819 (E_RNA) where: Base-Base interactions energy: -421.586 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.048 local terms energy: -160.286626 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.816 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: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -571.439982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.439982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.704690 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.000 local terms energy: -156.558399 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.150 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: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -560.069602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.069602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.134948 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.001 local terms energy: -156.325663 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -47.170 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: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -551.843504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.843504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.407619 (E_RNA) where: Base-Base interactions energy: -398.496 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.104 local terms energy: -153.874565 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -548.512881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.512881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.115580 (E_RNA) where: Base-Base interactions energy: -389.451 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.573 local terms energy: -159.092171 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -45.624 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: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -518.973906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.973906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.538295 (E_RNA) where: Base-Base interactions energy: -375.627 where: short stacking energy: -142.228 Base-Backbone interact. energy: -0.027 local terms energy: -143.883678 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -39.829 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: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -523.183025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.183025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.430848 (E_RNA) where: Base-Base interactions energy: -399.027 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.042 local terms energy: -125.430271 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -523.830588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.830588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.322214 (E_RNA) where: Base-Base interactions energy: -383.197 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.725 local terms energy: -140.400827 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -43.334 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: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -422.242159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.242159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.263580 (E_RNA) where: Base-Base interactions energy: -313.327 where: short stacking energy: -116.337 Base-Backbone interact. energy: 0.034 local terms energy: -111.971366 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -575.804015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.804015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.157455 (E_RNA) where: Base-Base interactions energy: -417.043 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.013 local terms energy: -159.101596 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -577.313097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.313097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.575806 (E_RNA) where: Base-Base interactions energy: -412.725 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.575 local terms energy: -164.274919 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.432 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: 262 Temperature: 1.000000 Total energy: -564.769740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.769740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.886391 (E_RNA) where: Base-Base interactions energy: -412.274 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.012 local terms energy: -152.600577 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -564.334048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.334048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.341097 (E_RNA) where: Base-Base interactions energy: -411.034 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.124 local terms energy: -153.183023 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -538.119854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.119854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.436966 (E_RNA) where: Base-Base interactions energy: -396.837 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.096 local terms energy: -141.503771 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -541.257840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.257840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.437100 (E_RNA) where: Base-Base interactions energy: -396.722 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.395 local terms energy: -144.320246 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -45.496 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -529.132216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.132216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.440904 (E_RNA) where: Base-Base interactions energy: -395.539 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.346 local terms energy: -133.556008 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -522.220651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.220651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.319702 (E_RNA) where: Base-Base interactions energy: -384.887 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.016 local terms energy: -137.416271 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -41.227 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: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -526.208004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.208004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.700661 (E_RNA) where: Base-Base interactions energy: -380.548 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.083 local terms energy: -146.069155 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -42.443 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: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -422.153882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.153882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.491783 (E_RNA) where: Base-Base interactions energy: -315.916 where: short stacking energy: -117.467 Base-Backbone interact. energy: 1.472 local terms energy: -112.047514 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -10.468 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -579.302402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.302402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.716489 (E_RNA) where: Base-Base interactions energy: -414.779 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.002 local terms energy: -164.935322 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -572.731106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.821165 (E_RNA) where: Base-Base interactions energy: -411.554 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.001 local terms energy: -161.267090 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -564.190650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.190650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.385640 (E_RNA) where: Base-Base interactions energy: -412.424 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.589 local terms energy: -151.372815 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -547.678030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.678030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.979752 (E_RNA) where: Base-Base interactions energy: -402.802 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.295 local terms energy: -144.882665 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -558.809438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.809438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.179648 (E_RNA) where: Base-Base interactions energy: -401.655 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.101 local terms energy: -157.848398 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -534.893455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.893455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.529026 (E_RNA) where: Base-Base interactions energy: -389.352 where: short stacking energy: -152.297 Base-Backbone interact. energy: -0.005 local terms energy: -146.171697 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -543.358622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.358622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.646438 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -151.584 Base-Backbone interact. energy: 1.790 local terms energy: -153.379357 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -536.938329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.938329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.200688 (E_RNA) where: Base-Base interactions energy: -392.209 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.002 local terms energy: -144.989840 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -47.332 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: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -512.703117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.703117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.338754 (E_RNA) where: Base-Base interactions energy: -384.177 where: short stacking energy: -140.745 Base-Backbone interact. energy: -0.261 local terms energy: -128.900078 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -43.355 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: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -448.404041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.404041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.356040 (E_RNA) where: Base-Base interactions energy: -328.591 where: short stacking energy: -124.117 Base-Backbone interact. energy: 0.842 local terms energy: -123.606931 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -577.771259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.771259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.438711 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.629 local terms energy: -158.048377 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -569.936238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.521242 (E_RNA) where: Base-Base interactions energy: -407.521 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.025 local terms energy: -163.399294 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -564.762189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.762189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.019353 (E_RNA) where: Base-Base interactions energy: -405.968 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.005 local terms energy: -159.046573 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -49.843 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: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -574.012713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.012713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.235749 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.001 local terms energy: -153.643933 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -554.106251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.106251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.304252 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -154.074 Base-Backbone interact. energy: -0.054 local terms energy: -150.173065 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -546.312436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.312436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.008362 (E_RNA) where: Base-Base interactions energy: -391.873 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.005 local terms energy: -155.499730 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -531.911695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.911695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.306911 (E_RNA) where: Base-Base interactions energy: -390.547 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.014 local terms energy: -141.745677 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -46.167 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: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -529.226740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.226740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.638955 (E_RNA) where: Base-Base interactions energy: -381.252 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.018 local terms energy: -148.369247 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -44.687 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: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -501.496096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.496096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.583226 (E_RNA) where: Base-Base interactions energy: -368.857 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.140 local terms energy: -132.585957 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -457.644554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.644554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.191159 (E_RNA) where: Base-Base interactions energy: -346.852 where: short stacking energy: -132.139 Base-Backbone interact. energy: 1.601 local terms energy: -113.940181 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 1.547 (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: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -576.819522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.819522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.877418 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.001 local terms energy: -158.533875 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -580.689821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.766772 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.001 local terms energy: -163.084148 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -48.023 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: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -567.628296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.628296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.774525 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.004 local terms energy: -154.234532 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -50.302 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: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -563.672387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.672387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901215 (E_RNA) where: Base-Base interactions energy: -407.988 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.746 local terms energy: -155.167202 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -549.410931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.410931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.102140 (E_RNA) where: Base-Base interactions energy: -400.293 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.005 local terms energy: -149.804220 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -47.565 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: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -538.092267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.092267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.619822 (E_RNA) where: Base-Base interactions energy: -399.566 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.001 local terms energy: -139.053348 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -558.003845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.003845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.548699 (E_RNA) where: Base-Base interactions energy: -408.357 where: short stacking energy: -163.601 Base-Backbone interact. energy: 2.818 local terms energy: -153.009480 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -45.958 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: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -528.304178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.304178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.892776 (E_RNA) where: Base-Base interactions energy: -390.612 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.004 local terms energy: -139.671941 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -503.327228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.327228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.908268 (E_RNA) where: Base-Base interactions energy: -383.667 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.069 local terms energy: -120.172071 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -454.902392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.902392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.840326 (E_RNA) where: Base-Base interactions energy: -334.058 where: short stacking energy: -120.211 Base-Backbone interact. energy: -0.839 local terms energy: -121.943584 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -582.175754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.175754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.213961 (E_RNA) where: Base-Base interactions energy: -417.054 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.165 local terms energy: -166.581107 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -578.117601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.117601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.308704 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.081 local terms energy: -167.066193 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -569.786990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.786990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.921602 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.013 local terms energy: -163.037649 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -47.958 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: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -561.219869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.219869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.328191 (E_RNA) where: Base-Base interactions energy: -412.263 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.002 local terms energy: -149.669956 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -542.587247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.587247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031202 (E_RNA) where: Base-Base interactions energy: -402.368 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.001 local terms energy: -140.662000 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -46.650 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: 266 Temperature: 1.150000 Total energy: -550.234242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.234242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.075547 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.021 local terms energy: -148.995685 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -548.997692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.997692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.178803 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.243 local terms energy: -148.634356 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -46.798 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: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -523.272963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.272963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.557726 (E_RNA) where: Base-Base interactions energy: -389.451 where: short stacking energy: -144.825 Base-Backbone interact. energy: -0.006 local terms energy: -134.101067 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -43.004 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: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -432.586276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.586276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.689465 (E_RNA) where: Base-Base interactions energy: -314.758 where: short stacking energy: -110.558 Base-Backbone interact. energy: -0.066 local terms energy: -119.865879 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -504.805115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.805115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.157155 (E_RNA) where: Base-Base interactions energy: -368.147 where: short stacking energy: -147.587 Base-Backbone interact. energy: -0.014 local terms energy: -136.996503 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -41.170 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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -578.175689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.175689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708872 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.013 local terms energy: -171.884088 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -580.502450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.502450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.685274 (E_RNA) where: Base-Base interactions energy: -417.400 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.578 local terms energy: -162.707689 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -554.769077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.769077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.958028 (E_RNA) where: Base-Base interactions energy: -406.600 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.291 local terms energy: -148.067273 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -560.839130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.839130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.332629 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.008 local terms energy: -151.923669 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -51.893 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: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -552.708227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.708227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.875761 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.045 local terms energy: -149.789215 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -548.117227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.117227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.353224 (E_RNA) where: Base-Base interactions energy: -396.043 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.006 local terms energy: -152.305010 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -44.728 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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -532.434794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.434794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.736781 (E_RNA) where: Base-Base interactions energy: -393.386 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.002 local terms energy: -141.782670 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -517.248691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.248691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.543866 (E_RNA) where: Base-Base interactions energy: -382.273 where: short stacking energy: -143.823 Base-Backbone interact. energy: -0.160 local terms energy: -135.111545 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -44.001 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: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -421.902384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.902384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.748412 (E_RNA) where: Base-Base interactions energy: -308.609 where: short stacking energy: -110.746 Base-Backbone interact. energy: -0.486 local terms energy: -117.653646 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -512.718564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.718564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.158228 (E_RNA) where: Base-Base interactions energy: -370.703 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.006 local terms energy: -142.450011 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -44.023 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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -575.064888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.127226 (E_RNA) where: Base-Base interactions energy: -416.597 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.004 local terms energy: -158.525642 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -49.408 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: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -575.120406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.120406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.384770 (E_RNA) where: Base-Base interactions energy: -412.498 where: short stacking energy: -161.218 Base-Backbone interact. energy: 1.849 local terms energy: -164.735260 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -562.909262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.909262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.184230 (E_RNA) where: Base-Base interactions energy: -409.433 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.006 local terms energy: -153.745632 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -566.120879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.120879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.467122 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.100 local terms energy: -154.997439 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -559.840090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.840090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.910833 (E_RNA) where: Base-Base interactions energy: -396.263 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.003 local terms energy: -163.644563 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -539.748179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.748179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.939372 (E_RNA) where: Base-Base interactions energy: -395.503 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.008 local terms energy: -145.071443 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -536.100486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.100486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.514603 (E_RNA) where: Base-Base interactions energy: -397.096 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.007 local terms energy: -139.410959 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -45.667 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -527.696609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.696609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.224514 (E_RNA) where: Base-Base interactions energy: -389.353 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.002 local terms energy: -138.869708 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -45.231 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: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -503.906375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.906375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.985758 (E_RNA) where: Base-Base interactions energy: -387.903 where: short stacking energy: -141.524 Base-Backbone interact. energy: -0.007 local terms energy: -116.075851 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -39.451 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: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -430.923589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.923589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.273283 (E_RNA) where: Base-Base interactions energy: -314.001 where: short stacking energy: -114.491 Base-Backbone interact. energy: 0.149 local terms energy: -118.421649 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -585.120693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.120693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.338479 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.414 local terms energy: -165.852053 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -573.184774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.184774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.298647 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.098 local terms energy: -158.724255 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -566.254350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.254350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.552195 (E_RNA) where: Base-Base interactions energy: -413.009 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.242 local terms energy: -153.300846 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -563.730675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.730675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.873071 (E_RNA) where: Base-Base interactions energy: -408.699 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.248 local terms energy: -154.925945 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -565.512328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.512328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.630958 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.001 local terms energy: -150.054187 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.046 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: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -536.472029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.472029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.658855 (E_RNA) where: Base-Base interactions energy: -392.098 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.270 local terms energy: -144.290856 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -45.449 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: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -535.163129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.163129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.367641 (E_RNA) where: Base-Base interactions energy: -398.850 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.322 local terms energy: -136.195602 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -44.337 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: 269 Temperature: 1.250000 Total energy: -525.483808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.483808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.108244 (E_RNA) where: Base-Base interactions energy: -384.013 where: short stacking energy: -146.407 Base-Backbone interact. energy: -0.179 local terms energy: -141.916811 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -43.389 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: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -526.939398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.939398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.384419 (E_RNA) where: Base-Base interactions energy: -387.966 where: short stacking energy: -147.812 Base-Backbone interact. energy: -0.013 local terms energy: -139.405659 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -44.795 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -410.963740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.963740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.353464 (E_RNA) where: Base-Base interactions energy: -303.460 where: short stacking energy: -107.087 Base-Backbone interact. energy: 0.366 local terms energy: -109.259682 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -588.808534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.808534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.832457 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.001 local terms energy: -168.680035 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.051 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: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -571.709580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.709580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.964752 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.322 local terms energy: -151.583655 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -569.189170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.189170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.462343 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.003 local terms energy: -163.148659 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -570.469052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.469052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.522912 (E_RNA) where: Base-Base interactions energy: -410.272 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.009 local terms energy: -160.241842 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -562.958711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.958711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.129853 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.571 local terms energy: -153.787026 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -46.920 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: 270 Temperature: 1.150000 Total energy: -544.079666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.079666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.231428 (E_RNA) where: Base-Base interactions energy: -398.012 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.003 local terms energy: -146.630764 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -516.716081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.716081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.451416 (E_RNA) where: Base-Base interactions energy: -375.785 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.002 local terms energy: -141.664754 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -539.292953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.292953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.429436 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.089 local terms energy: -145.366593 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -511.655117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.655117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.974798 (E_RNA) where: Base-Base interactions energy: -379.006 where: short stacking energy: -142.162 Base-Backbone interact. energy: -0.011 local terms energy: -132.957748 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -428.313397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.313397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.478049 (E_RNA) where: Base-Base interactions energy: -302.561 where: short stacking energy: -111.592 Base-Backbone interact. energy: -0.615 local terms energy: -130.302579 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 5.165 (S_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: 271 Temperature: 0.900000 Total energy: -578.877635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.877635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.217101 (E_RNA) where: Base-Base interactions energy: -414.755 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.000 local terms energy: -164.461536 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -570.810569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.810569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.130197 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.293 local terms energy: -154.311952 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -46.874 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: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -571.750265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.750265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.936453 (E_RNA) where: Base-Base interactions energy: -407.050 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.002 local terms energy: -164.884984 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -50.672 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: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -553.402688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.402688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.740038 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -158.149 Base-Backbone interact. energy: 0.403 local terms energy: -157.602755 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -550.684716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.684716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.123742 (E_RNA) where: Base-Base interactions energy: -401.578 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.012 local terms energy: -149.747029 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -551.016298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.016298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.640618 (E_RNA) where: Base-Base interactions energy: -395.486 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.295 local terms energy: -155.859449 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -536.180578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.180578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.952352 (E_RNA) where: Base-Base interactions energy: -388.024 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.024 local terms energy: -148.903449 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -526.008954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.008954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.332765 (E_RNA) where: Base-Base interactions energy: -381.027 where: short stacking energy: -142.511 Base-Backbone interact. energy: -0.001 local terms energy: -145.305441 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -516.465573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.465573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.037236 (E_RNA) where: Base-Base interactions energy: -385.519 where: short stacking energy: -149.522 Base-Backbone interact. energy: -0.001 local terms energy: -132.927423 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -424.551883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.551883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.501770 (E_RNA) where: Base-Base interactions energy: -311.726 where: short stacking energy: -109.033 Base-Backbone interact. energy: 0.921 local terms energy: -118.070400 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -579.186087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.186087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.430813 (E_RNA) where: Base-Base interactions energy: -417.178 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.006 local terms energy: -162.245963 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -47.235 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: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -576.684062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.684062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.766635 (E_RNA) where: Base-Base interactions energy: -417.658 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.016 local terms energy: -159.092350 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -48.651 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -571.419734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.419734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.683841 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.076 local terms energy: -164.384721 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -575.991800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.991800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.199898 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.307 local terms energy: -160.780264 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -555.000828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.000828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.163843 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.017 local terms energy: -152.437529 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -540.718141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.718141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.916709 (E_RNA) where: Base-Base interactions energy: -400.805 where: short stacking energy: -156.911 Base-Backbone interact. energy: -1.108 local terms energy: -139.003024 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -538.167229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.167229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.497179 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.216 local terms energy: -144.714711 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -46.698 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: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -513.267596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.267596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.964233 (E_RNA) where: Base-Base interactions energy: -376.849 where: short stacking energy: -139.400 Base-Backbone interact. energy: -0.012 local terms energy: -137.103247 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -40.454 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: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -528.248601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.248601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.987591 (E_RNA) where: Base-Base interactions energy: -377.223 where: short stacking energy: -144.701 Base-Backbone interact. energy: -0.983 local terms energy: -150.781548 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -430.983820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.983820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.643715 (E_RNA) where: Base-Base interactions energy: -319.648 where: short stacking energy: -121.361 Base-Backbone interact. energy: 1.421 local terms energy: -115.415983 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 2.660 (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: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -580.273469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.273469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.390700 (E_RNA) where: Base-Base interactions energy: -420.352 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.002 local terms energy: -160.036635 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -48.165 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: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -571.335258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.335258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.418544 (E_RNA) where: Base-Base interactions energy: -414.737 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.036 local terms energy: -156.645894 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -567.030830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.030830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262910 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.766 local terms energy: -157.822264 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.697 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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -555.915832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.915832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.267140 (E_RNA) where: Base-Base interactions energy: -403.257 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.001 local terms energy: -153.647959 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -559.100502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.100502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.257150 (E_RNA) where: Base-Base interactions energy: -406.069 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.422 local terms energy: -152.766264 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -537.669847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.669847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.127502 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -152.124 Base-Backbone interact. energy: -0.022 local terms energy: -140.246447 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -535.148067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.148067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.501744 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -153.334 Base-Backbone interact. energy: -0.001 local terms energy: -147.111500 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -528.237106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.237106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.411754 (E_RNA) where: Base-Base interactions energy: -381.360 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.001 local terms energy: -147.361655 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -496.850235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.850235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.994753 (E_RNA) where: Base-Base interactions energy: -374.260 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.018 local terms energy: -122.716355 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -39.527 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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -440.671005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.671005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.835044 (E_RNA) where: Base-Base interactions energy: -329.697 where: short stacking energy: -116.523 Base-Backbone interact. energy: -0.144 local terms energy: -112.993901 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -580.969078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.969078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.074223 (E_RNA) where: Base-Base interactions energy: -416.486 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.000 local terms energy: -164.587972 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -572.506680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.506680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.613865 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -166.965 Base-Backbone interact. energy: 0.791 local terms energy: -152.910110 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -569.744397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.744397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.040946 (E_RNA) where: Base-Base interactions energy: -405.043 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.008 local terms energy: -164.989924 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -52.448 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: 274 Temperature: 1.050000 Total energy: -556.392983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.392983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565897 (E_RNA) where: Base-Base interactions energy: -404.336 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.005 local terms energy: -152.225691 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.328 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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -549.361691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.361691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.480783 (E_RNA) where: Base-Base interactions energy: -406.323 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.015 local terms energy: -143.142712 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -49.171 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: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -547.294519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.294519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.352672 (E_RNA) where: Base-Base interactions energy: -399.220 where: short stacking energy: -151.832 Base-Backbone interact. energy: -0.064 local terms energy: -148.068156 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -43.885 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: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -547.266328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.266328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.681826 (E_RNA) where: Base-Base interactions energy: -390.650 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.008 local terms energy: -157.023557 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -47.111 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: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -531.759694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.759694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.854884 (E_RNA) where: Base-Base interactions energy: -402.548 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.042 local terms energy: -129.264536 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -501.982642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.982642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.766594 (E_RNA) where: Base-Base interactions energy: -368.452 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.894 local terms energy: -133.420375 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -435.116267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.116267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.119731 (E_RNA) where: Base-Base interactions energy: -320.936 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.068 local terms energy: -115.115645 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -582.267398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.267398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.477269 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.726 local terms energy: -167.862494 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -571.943230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.943230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.980511 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.000 local terms energy: -157.475724 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.636 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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -568.965517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.965517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.504879 (E_RNA) where: Base-Base interactions energy: -410.142 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.042 local terms energy: -159.321367 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -47.967 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: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -555.294021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.294021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.508948 (E_RNA) where: Base-Base interactions energy: -394.056 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.170 local terms energy: -162.283247 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -558.966684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.966684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.188590 (E_RNA) where: Base-Base interactions energy: -403.495 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.411 local terms energy: -155.402388 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -530.097528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.097528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.251532 (E_RNA) where: Base-Base interactions energy: -397.286 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.003 local terms energy: -132.963069 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -47.174 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: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -558.048398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.048398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.382134 (E_RNA) where: Base-Base interactions energy: -397.193 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.295 local terms energy: -161.908250 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -509.029927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.029927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.335596 (E_RNA) where: Base-Base interactions energy: -392.970 where: short stacking energy: -151.403 Base-Backbone interact. energy: 0.748 local terms energy: -117.113302 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -41.372 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: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -524.518524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.518524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.964833 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.009 local terms energy: -134.287102 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -9.080 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -439.553475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.553475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.142247 (E_RNA) where: Base-Base interactions energy: -328.451 where: short stacking energy: -115.865 Base-Backbone interact. energy: -1.631 local terms energy: -110.059589 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -581.999742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.113318 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.279 local terms energy: -162.295640 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.862 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: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -568.868727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.868727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.074768 (E_RNA) where: Base-Base interactions energy: -406.636 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.045 local terms energy: -162.393890 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -48.066 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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -565.497099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.497099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.729921 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.216 local terms energy: -156.314502 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -554.661210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.661210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.826350 (E_RNA) where: Base-Base interactions energy: -399.118 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.003 local terms energy: -155.750405 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -555.035745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.035745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.324080 (E_RNA) where: Base-Base interactions energy: -403.232 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.590 local terms energy: -152.727514 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -540.005356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.005356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.201616 (E_RNA) where: Base-Base interactions energy: -392.354 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.170 local terms energy: -147.677566 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -44.769 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: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -528.357879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.357879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.660738 (E_RNA) where: Base-Base interactions energy: -389.321 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.004 local terms energy: -139.335534 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -47.320 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -513.466093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.466093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.266514 (E_RNA) where: Base-Base interactions energy: -376.715 where: short stacking energy: -144.446 Base-Backbone interact. energy: 1.062 local terms energy: -138.614369 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -516.651202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.651202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.916335 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.127 local terms energy: -131.757282 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -456.821577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.821577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.536694 (E_RNA) where: Base-Base interactions energy: -333.968 where: short stacking energy: -117.326 Base-Backbone interact. energy: 0.476 local terms energy: -124.044558 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -33.273 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: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -579.007901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.007901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.203568 (E_RNA) where: Base-Base interactions energy: -415.263 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.013 local terms energy: -163.928023 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -568.172543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.172543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.444520 (E_RNA) where: Base-Base interactions energy: -409.507 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.075 local terms energy: -158.862127 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -569.747846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.747846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.949871 (E_RNA) where: Base-Base interactions energy: -415.327 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.028 local terms energy: -154.594687 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -559.233813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.582236 (E_RNA) where: Base-Base interactions energy: -403.770 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.000 local terms energy: -156.517153 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -554.249002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.249002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.257828 (E_RNA) where: Base-Base interactions energy: -398.120 where: short stacking energy: -151.727 Base-Backbone interact. energy: -0.004 local terms energy: -156.134264 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.009 (S_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: 277 Temperature: 1.150000 Total energy: -541.591545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.591545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.092109 (E_RNA) where: Base-Base interactions energy: -395.937 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.002 local terms energy: -146.395263 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -542.771772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.771772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.998288 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.742 local terms energy: -148.785928 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -48.353 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: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -511.043846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.043846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.307713 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -143.292 Base-Backbone interact. energy: -0.153 local terms energy: -133.611341 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -39.697 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: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -518.985153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.985153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.730367 (E_RNA) where: Base-Base interactions energy: -379.328 where: short stacking energy: -147.320 Base-Backbone interact. energy: -0.198 local terms energy: -140.204735 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -41.443 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: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -426.870695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.870695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.482550 (E_RNA) where: Base-Base interactions energy: -317.235 where: short stacking energy: -118.052 Base-Backbone interact. energy: 1.237 local terms energy: -115.484908 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -572.848764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.848764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990205 (E_RNA) where: Base-Base interactions energy: -413.791 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.025 local terms energy: -159.173482 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -47.656 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: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -576.964830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.964830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.002832 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.232 local terms energy: -158.986008 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -48.207 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: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -565.054808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.054808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.360619 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.100 local terms energy: -148.415856 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -565.871517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.871517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.170376 (E_RNA) where: Base-Base interactions energy: -406.458 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.002 local terms energy: -159.835087 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -549.267177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.267177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.621263 (E_RNA) where: Base-Base interactions energy: -390.414 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.005 local terms energy: -161.271238 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -544.051465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.051465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.206794 (E_RNA) where: Base-Base interactions energy: -391.162 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.015 local terms energy: -153.029502 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -43.777 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: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -525.997664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.997664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.214221 (E_RNA) where: Base-Base interactions energy: -380.589 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.010 local terms energy: -145.615274 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -523.968421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.968421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.455758 (E_RNA) where: Base-Base interactions energy: -387.548 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.002 local terms energy: -137.368210 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -531.238925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.238925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.584774 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.115 local terms energy: -141.419090 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -432.557329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.557329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.527472 (E_RNA) where: Base-Base interactions energy: -316.922 where: short stacking energy: -113.779 Base-Backbone interact. energy: -0.053 local terms energy: -116.553161 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -580.604547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.604547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.755240 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.044 local terms energy: -163.809772 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -557.253007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.253007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.942636 (E_RNA) where: Base-Base interactions energy: -400.844 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.153 local terms energy: -156.946349 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -45.481 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: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -576.206876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.206876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.665369 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.647 local terms energy: -162.381556 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.075 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: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -559.289743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.289743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.695431 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.002 local terms energy: -148.657183 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -553.669401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.881082 (E_RNA) where: Base-Base interactions energy: -402.416 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.074 local terms energy: -151.391178 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -49.180 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: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -553.606515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.606515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.821774 (E_RNA) where: Base-Base interactions energy: -394.493 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.083 local terms energy: -159.246232 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -50.219 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: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -523.581274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.581274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.872167 (E_RNA) where: Base-Base interactions energy: -398.784 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.003 local terms energy: -126.834269 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -530.442718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.442718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.665239 (E_RNA) where: Base-Base interactions energy: -383.751 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.016 local terms energy: -146.897687 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -46.146 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: 279 Temperature: 1.300000 Total energy: -526.763178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.763178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.177643 (E_RNA) where: Base-Base interactions energy: -384.159 where: short stacking energy: -147.741 Base-Backbone interact. energy: 0.995 local terms energy: -144.012840 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -43.696 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: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -459.684914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.684914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.439777 (E_RNA) where: Base-Base interactions energy: -333.434 where: short stacking energy: -122.151 Base-Backbone interact. energy: -0.253 local terms energy: -127.753014 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -575.340722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.340722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.651289 (E_RNA) where: Base-Base interactions energy: -423.828 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.002 local terms energy: -151.821128 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -575.208766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.208766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464898 (E_RNA) where: Base-Base interactions energy: -413.018 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.278 local terms energy: -162.500490 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -564.990679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.990679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.283800 (E_RNA) where: Base-Base interactions energy: -413.922 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.002 local terms energy: -151.467874 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -566.317740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.317740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613913 (E_RNA) where: Base-Base interactions energy: -407.306 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.006 local terms energy: -159.301733 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -50.057 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: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -557.387199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.387199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.660050 (E_RNA) where: Base-Base interactions energy: -402.371 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.000 local terms energy: -155.288807 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -535.793046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.793046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.102329 (E_RNA) where: Base-Base interactions energy: -393.607 where: short stacking energy: -150.594 Base-Backbone interact. energy: -1.129 local terms energy: -141.583623 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -536.527753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.527753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.630678 (E_RNA) where: Base-Base interactions energy: -387.782 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.128 local terms energy: -148.720993 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -47.041 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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -500.494021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.494021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.911376 (E_RNA) where: Base-Base interactions energy: -386.911 where: short stacking energy: -150.439 Base-Backbone interact. energy: -0.223 local terms energy: -113.777256 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -41.090 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: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -454.348394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.348394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.300341 (E_RNA) where: Base-Base interactions energy: -319.535 where: short stacking energy: -123.650 Base-Backbone interact. energy: 2.640 local terms energy: -138.405854 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -38.254 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: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -507.346592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.346592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.790004 (E_RNA) where: Base-Base interactions energy: -374.170 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.012 local terms energy: -133.607357 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -41.976 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: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -584.855063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.081701 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.634 local terms energy: -162.176138 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -47.234 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -585.535566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.535566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.918680 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.043 local terms energy: -168.253551 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -565.707559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.707559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.835912 (E_RNA) where: Base-Base interactions energy: -402.813 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.018 local terms energy: -163.005444 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -561.154418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.154418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.323961 (E_RNA) where: Base-Base interactions energy: -397.670 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.001 local terms energy: -163.652571 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -549.038287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.038287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.332413 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.048 local terms energy: -147.695837 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -46.136 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -539.609566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.609566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.985223 (E_RNA) where: Base-Base interactions energy: -390.910 where: short stacking energy: -148.825 Base-Backbone interact. energy: -0.106 local terms energy: -148.969276 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -524.032831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.032831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.370621 (E_RNA) where: Base-Base interactions energy: -377.687 where: short stacking energy: -145.885 Base-Backbone interact. energy: -0.011 local terms energy: -146.673179 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -46.672 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: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -519.507739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.507739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.666060 (E_RNA) where: Base-Base interactions energy: -381.142 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.003 local terms energy: -138.521650 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -465.854752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.854752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.438199 (E_RNA) where: Base-Base interactions energy: -346.902 where: short stacking energy: -128.492 Base-Backbone interact. energy: -0.953 local terms energy: -118.583905 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -503.916350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.916350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.028389 (E_RNA) where: Base-Base interactions energy: -371.121 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.078 local terms energy: -133.829328 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -577.488157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.721689 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.021 local terms energy: -160.277992 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -575.550442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.550442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.660849 (E_RNA) where: Base-Base interactions energy: -418.937 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.850 local terms energy: -155.874646 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -47.041 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: 282 Temperature: 1.000000 Total energy: -568.316878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.316878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.596120 (E_RNA) where: Base-Base interactions energy: -414.727 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.001 local terms energy: -153.868346 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -553.411563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.411563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.818028 (E_RNA) where: Base-Base interactions energy: -394.488 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.114 local terms energy: -159.215726 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -544.255021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.255021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.444979 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.001 local terms energy: -148.757528 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.900 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: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -544.365043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.365043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.501004 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.587 local terms energy: -147.764172 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -551.411692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.411692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.860827 (E_RNA) where: Base-Base interactions energy: -387.408 where: short stacking energy: -146.337 Base-Backbone interact. energy: -0.048 local terms energy: -164.405117 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -47.343 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: 282 Temperature: 1.250000 Total energy: -519.622887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.622887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.784384 (E_RNA) where: Base-Base interactions energy: -375.549 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.131 local terms energy: -144.103960 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -43.042 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: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -531.505672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.505672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.040212 (E_RNA) where: Base-Base interactions energy: -395.828 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.002 local terms energy: -136.210417 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -431.849859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.849859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.497667 (E_RNA) where: Base-Base interactions energy: -326.061 where: short stacking energy: -118.953 Base-Backbone interact. energy: 1.387 local terms energy: -107.823708 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -28.606 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: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -582.227054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.227054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.389712 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.122 local terms energy: -166.278813 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -46.323 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -567.242891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.242891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.917134 (E_RNA) where: Base-Base interactions energy: -417.690 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.001 local terms energy: -150.226027 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -45.653 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: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -562.405788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.405788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.502673 (E_RNA) where: Base-Base interactions energy: -406.034 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.041 local terms energy: -156.427846 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.293 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: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -567.693343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.693343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.151456 (E_RNA) where: Base-Base interactions energy: -413.865 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.001 local terms energy: -154.855865 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -566.298864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.298864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.616351 (E_RNA) where: Base-Base interactions energy: -411.617 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.008 local terms energy: -154.991895 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -545.656317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.656317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.835374 (E_RNA) where: Base-Base interactions energy: -402.708 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.003 local terms energy: -143.123874 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -47.408 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: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -539.543882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.543882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.102954 (E_RNA) where: Base-Base interactions energy: -392.835 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.055 local terms energy: -147.212795 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -48.398 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: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -532.274379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.274379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.713208 (E_RNA) where: Base-Base interactions energy: -392.966 where: short stacking energy: -144.680 Base-Backbone interact. energy: -0.009 local terms energy: -139.737656 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -524.957318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.957318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.320402 (E_RNA) where: Base-Base interactions energy: -385.192 where: short stacking energy: -150.086 Base-Backbone interact. energy: -0.011 local terms energy: -140.117108 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -424.810360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.810360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.881521 (E_RNA) where: Base-Base interactions energy: -307.404 where: short stacking energy: -112.866 Base-Backbone interact. energy: -0.089 local terms energy: -118.387730 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 1.071 (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: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -584.578461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.578461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.666037 (E_RNA) where: Base-Base interactions energy: -421.772 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.002 local terms energy: -163.125196 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -566.129108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.129108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.556524 (E_RNA) where: Base-Base interactions energy: -409.698 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.004 local terms energy: -157.731713 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -561.633834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.633834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.827660 (E_RNA) where: Base-Base interactions energy: -405.317 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.373 local terms energy: -156.136749 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -564.509697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.509697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.713475 (E_RNA) where: Base-Base interactions energy: -412.420 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.239 local terms energy: -152.054467 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -49.419 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: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -554.866947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.866947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.029714 (E_RNA) where: Base-Base interactions energy: -407.485 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.004 local terms energy: -147.541171 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -540.048993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.048993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.278967 (E_RNA) where: Base-Base interactions energy: -402.420 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.519 local terms energy: -137.340155 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -45.706 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: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -532.257180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.257180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663061 (E_RNA) where: Base-Base interactions energy: -393.312 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.166 local terms energy: -139.184849 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -533.755232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.755232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.238643 (E_RNA) where: Base-Base interactions energy: -389.745 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.284 local terms energy: -144.209154 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -518.887229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.887229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.351765 (E_RNA) where: Base-Base interactions energy: -382.768 where: short stacking energy: -147.848 Base-Backbone interact. energy: -0.002 local terms energy: -136.581725 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -43.811 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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -433.541413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.541413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.653851 (E_RNA) where: Base-Base interactions energy: -321.761 where: short stacking energy: -120.908 Base-Backbone interact. energy: 0.234 local terms energy: -116.126860 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 4.112 (S_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: 285 Temperature: 0.900000 Total energy: -581.227499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.227499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.423348 (E_RNA) where: Base-Base interactions energy: -415.278 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.000 local terms energy: -166.145171 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -583.531902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.531902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593952 (E_RNA) where: Base-Base interactions energy: -423.647 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.003 local terms energy: -159.943917 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -49.792 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: 285 Temperature: 1.000000 Total energy: -566.400813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.400813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.523592 (E_RNA) where: Base-Base interactions energy: -400.751 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.211 local terms energy: -165.561695 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -46.549 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: 285 Temperature: 1.050000 Total energy: -556.459686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.459686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.806887 (E_RNA) where: Base-Base interactions energy: -402.549 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.009 local terms energy: -154.252657 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -548.828656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.828656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.493044 (E_RNA) where: Base-Base interactions energy: -405.070 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.001 local terms energy: -145.575126 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -535.250714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.250714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.563514 (E_RNA) where: Base-Base interactions energy: -393.961 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.292 local terms energy: -141.310682 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -46.721 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: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -537.270263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.270263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.671552 (E_RNA) where: Base-Base interactions energy: -393.164 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.212 local terms energy: -144.528616 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -521.061405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.061405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.363191 (E_RNA) where: Base-Base interactions energy: -391.490 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.058 local terms energy: -130.814897 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -528.843693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.843693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.077842 (E_RNA) where: Base-Base interactions energy: -395.090 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.008 local terms energy: -136.785020 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.805 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -461.559853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.559853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.476335 (E_RNA) where: Base-Base interactions energy: -342.066 where: short stacking energy: -137.456 Base-Backbone interact. energy: 2.342 local terms energy: -126.808033 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -581.420751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.420751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712795 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.001 local terms energy: -162.763762 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -582.020058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.020058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.672600 (E_RNA) where: Base-Base interactions energy: -408.220 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.042 local terms energy: -174.752229 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -568.163150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.163150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.520043 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.003 local terms energy: -157.826963 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -50.500 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: 286 Temperature: 1.050000 Total energy: -556.279236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.279236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.543252 (E_RNA) where: Base-Base interactions energy: -400.531 where: short stacking energy: -154.937 Base-Backbone interact. energy: 0.468 local terms energy: -158.445934 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -555.266131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.266131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.510746 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.118 local terms energy: -147.902644 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -533.562608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.562608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.681351 (E_RNA) where: Base-Base interactions energy: -394.928 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.323 local terms energy: -141.574957 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -531.730063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.730063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.159923 (E_RNA) where: Base-Base interactions energy: -392.779 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.286 local terms energy: -139.094653 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -41.509 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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -528.770396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.770396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.423261 (E_RNA) where: Base-Base interactions energy: -380.488 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.003 local terms energy: -149.235720 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -513.971367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.971367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.195837 (E_RNA) where: Base-Base interactions energy: -365.912 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.089 local terms energy: -148.194800 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -46.856 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: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -449.331638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.331638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.391282 (E_RNA) where: Base-Base interactions energy: -327.457 where: short stacking energy: -129.511 Base-Backbone interact. energy: 2.259 local terms energy: -127.192778 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 3.060 (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: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -577.304415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.304415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.987809 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.002 local terms energy: -159.860374 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -46.851 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: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -590.135164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.135164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.267318 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -178.294 Base-Backbone interact. energy: -0.087 local terms energy: -159.027925 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -565.139392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.335535 (E_RNA) where: Base-Base interactions energy: -409.837 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.019 local terms energy: -155.678967 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -561.412286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.412286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.008557 (E_RNA) where: Base-Base interactions energy: -408.354 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.170 local terms energy: -153.484955 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -563.477268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.477268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.558634 (E_RNA) where: Base-Base interactions energy: -411.343 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.239 local terms energy: -151.977127 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -542.267416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.790811 (E_RNA) where: Base-Base interactions energy: -395.694 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.003 local terms energy: -147.093405 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -524.004504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.004504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.445867 (E_RNA) where: Base-Base interactions energy: -399.199 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.003 local terms energy: -126.416396 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -521.138326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.138326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.400191 (E_RNA) where: Base-Base interactions energy: -375.438 where: short stacking energy: -146.909 Base-Backbone interact. energy: -0.090 local terms energy: -145.872196 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -44.974 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: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -523.908249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.908249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.629215 (E_RNA) where: Base-Base interactions energy: -395.626 where: short stacking energy: -154.343 Base-Backbone interact. energy: 2.180 local terms energy: -131.182876 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -440.362017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.362017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.828273 (E_RNA) where: Base-Base interactions energy: -338.090 where: short stacking energy: -123.834 Base-Backbone interact. energy: 0.138 local terms energy: -103.876277 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -29.680 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: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -592.422014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.422014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513953 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.001 local terms energy: -167.245535 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -571.776277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.776277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.927203 (E_RNA) where: Base-Base interactions energy: -407.016 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.001 local terms energy: -164.910186 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -569.673993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.673993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790632 (E_RNA) where: Base-Base interactions energy: -413.290 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.004 local terms energy: -156.768435 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -557.794311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.794311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.005939 (E_RNA) where: Base-Base interactions energy: -401.486 where: short stacking energy: -154.454 Base-Backbone interact. energy: -0.003 local terms energy: -156.517023 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -45.965 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: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -544.143621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.143621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.447442 (E_RNA) where: Base-Base interactions energy: -398.014 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.003 local terms energy: -146.430912 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -44.301 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: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -546.449958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.449958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.675271 (E_RNA) where: Base-Base interactions energy: -403.870 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.004 local terms energy: -142.801736 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -520.650235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.650235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.889224 (E_RNA) where: Base-Base interactions energy: -392.834 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.321 local terms energy: -128.173878 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.239 (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: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -517.320475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.320475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.377435 (E_RNA) where: Base-Base interactions energy: -380.789 where: short stacking energy: -142.552 Base-Backbone interact. energy: 0.137 local terms energy: -138.393804 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -507.721104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.721104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.983574 (E_RNA) where: Base-Base interactions energy: -371.688 where: short stacking energy: -146.998 Base-Backbone interact. energy: -0.045 local terms energy: -136.264725 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -441.043949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.043949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.618442 (E_RNA) where: Base-Base interactions energy: -336.442 where: short stacking energy: -120.616 Base-Backbone interact. energy: 0.579 local terms energy: -105.755267 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -30.847 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: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -579.269221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.269221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364657 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.001 local terms energy: -162.325187 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -576.358804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.358804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.914841 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.001 local terms energy: -162.607117 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -50.685 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: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -566.742652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.742652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.083531 (E_RNA) where: Base-Base interactions energy: -406.475 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.001 local terms energy: -160.607324 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -46.671 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: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -555.897890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.897890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.174472 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.008 local terms energy: -151.027503 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -557.548501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.548501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.782440 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.006 local terms energy: -158.283487 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.507 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -550.322621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.322621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.464945 (E_RNA) where: Base-Base interactions energy: -396.808 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.400 local terms energy: -153.256430 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.613 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: 289 Temperature: 1.200000 Total energy: -523.329127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.329127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.973804 (E_RNA) where: Base-Base interactions energy: -391.748 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.300 local terms energy: -134.540069 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -514.228394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.228394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.845334 (E_RNA) where: Base-Base interactions energy: -375.274 where: short stacking energy: -145.042 Base-Backbone interact. energy: -0.239 local terms energy: -139.377611 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -501.607784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.607784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.264944 (E_RNA) where: Base-Base interactions energy: -369.345 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.091 local terms energy: -133.264034 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -449.329492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.329492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.426881 (E_RNA) where: Base-Base interactions energy: -340.987 where: short stacking energy: -132.356 Base-Backbone interact. energy: 0.575 local terms energy: -110.014742 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -575.059465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.059465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.297636 (E_RNA) where: Base-Base interactions energy: -418.091 where: short stacking energy: -171.914 Base-Backbone interact. energy: -0.001 local terms energy: -157.679202 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -571.597831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.597831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.743217 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.000 local terms energy: -163.282554 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -567.945999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.945999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.158711 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.004 local terms energy: -161.907403 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.856 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: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -570.337892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.337892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.416569 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.005 local terms energy: -162.274020 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -544.567596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.567596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.730286 (E_RNA) where: Base-Base interactions energy: -394.194 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.292 local terms energy: -150.244270 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -544.211770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.211770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.873556 (E_RNA) where: Base-Base interactions energy: -397.745 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.169 local terms energy: -146.958855 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -509.418737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.418737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.636411 (E_RNA) where: Base-Base interactions energy: -373.071 where: short stacking energy: -144.922 Base-Backbone interact. energy: -0.141 local terms energy: -136.424415 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -512.113382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.113382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.689619 (E_RNA) where: Base-Base interactions energy: -374.187 where: short stacking energy: -143.927 Base-Backbone interact. energy: -0.576 local terms energy: -137.926447 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -42.838 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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -505.319333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.319333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.884278 (E_RNA) where: Base-Base interactions energy: -374.333 where: short stacking energy: -141.277 Base-Backbone interact. energy: -0.152 local terms energy: -131.398789 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -433.096433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.096433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.118762 (E_RNA) where: Base-Base interactions energy: -324.494 where: short stacking energy: -131.633 Base-Backbone interact. energy: 0.735 local terms energy: -113.359684 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -578.785350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.785350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.415714 (E_RNA) where: Base-Base interactions energy: -417.067 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.001 local terms energy: -162.348247 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -578.949430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.949430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.447092 (E_RNA) where: Base-Base interactions energy: -414.713 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.002 local terms energy: -164.732475 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -565.959956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.959956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986482 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.004 local terms energy: -158.755215 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.372 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -558.889992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.889992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.065911 (E_RNA) where: Base-Base interactions energy: -412.273 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.069 local terms energy: -146.861778 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -553.247679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.247679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.350945 (E_RNA) where: Base-Base interactions energy: -410.576 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.169 local terms energy: -142.605798 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -48.644 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: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -558.549769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.549769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.069834 (E_RNA) where: Base-Base interactions energy: -392.452 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.647 local terms energy: -165.971008 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -48.648 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: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -517.234699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.234699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.469036 (E_RNA) where: Base-Base interactions energy: -384.962 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.002 local terms energy: -132.505061 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -47.180 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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -513.704548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.704548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.008786 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.014 local terms energy: -135.273203 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -517.660434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.660434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.342444 (E_RNA) where: Base-Base interactions energy: -378.212 where: short stacking energy: -146.961 Base-Backbone interact. energy: 0.359 local terms energy: -141.196258 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -456.649894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.649894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.586237 (E_RNA) where: Base-Base interactions energy: -333.157 where: short stacking energy: -124.888 Base-Backbone interact. energy: -0.895 local terms energy: -123.534577 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -35.406 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: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -580.480742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.480742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.846031 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.001 local terms energy: -161.929185 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -48.505 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -573.656554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.656554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.918043 (E_RNA) where: Base-Base interactions energy: -422.476 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.041 local terms energy: -151.401154 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -559.605448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.605448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.038036 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.034 local terms energy: -154.108310 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -47.020 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: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -559.520051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.753946 (E_RNA) where: Base-Base interactions energy: -400.280 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.001 local terms energy: -159.473616 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -564.904543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.904543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234376 (E_RNA) where: Base-Base interactions energy: -406.243 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.053 local terms energy: -158.938731 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -46.683 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: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -531.663211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.663211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.102308 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.066 local terms energy: -148.685919 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -527.997115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.997115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.336519 (E_RNA) where: Base-Base interactions energy: -381.464 where: short stacking energy: -138.592 Base-Backbone interact. energy: -0.041 local terms energy: -146.831764 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -45.772 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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -502.823647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.823647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.460160 (E_RNA) where: Base-Base interactions energy: -379.220 where: short stacking energy: -147.416 Base-Backbone interact. energy: 0.145 local terms energy: -126.030556 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -513.162712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.162712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.732503 (E_RNA) where: Base-Base interactions energy: -369.857 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.016 local terms energy: -145.266899 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -441.835569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.835569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.211582 (E_RNA) where: Base-Base interactions energy: -333.229 where: short stacking energy: -116.443 Base-Backbone interact. energy: 3.255 local terms energy: -117.237413 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -586.118862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.118862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203158 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -172.657 Base-Backbone interact. energy: -0.008 local terms energy: -164.569302 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -48.660 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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -573.458239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.458239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.760659 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.075 local terms energy: -156.484713 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.749 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -559.410197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.410197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.792296 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.295 local terms energy: -158.880917 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -47.464 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: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -575.309223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.309223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.508748 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.001 local terms energy: -161.895122 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -561.810513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.810513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.229932 (E_RNA) where: Base-Base interactions energy: -409.835 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.280 local terms energy: -152.115607 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -542.790867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.790867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.977329 (E_RNA) where: Base-Base interactions energy: -394.660 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.043 local terms energy: -148.340055 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -535.387124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.387124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.167331 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.087 local terms energy: -146.264287 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -529.553640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.553640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.880273 (E_RNA) where: Base-Base interactions energy: -385.708 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.001 local terms energy: -144.171373 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -46.436 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: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -498.385204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.385204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.684342 (E_RNA) where: Base-Base interactions energy: -374.111 where: short stacking energy: -142.868 Base-Backbone interact. energy: -0.076 local terms energy: -124.497649 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -442.104084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.104084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.251239 (E_RNA) where: Base-Base interactions energy: -328.053 where: short stacking energy: -118.200 Base-Backbone interact. energy: -0.681 local terms energy: -114.516640 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -578.489998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.489998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.647488 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.002 local terms energy: -155.914948 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.351 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: 294 Temperature: 0.950000 Total energy: -573.257606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.257606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.443971 (E_RNA) where: Base-Base interactions energy: -416.249 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.003 local terms energy: -157.191965 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -49.121 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: 294 Temperature: 1.000000 Total energy: -564.043651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.043651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.264568 (E_RNA) where: Base-Base interactions energy: -415.843 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.280 local terms energy: -148.141838 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -47.739 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: 294 Temperature: 1.050000 Total energy: -557.232964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.232964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.376625 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.158 local terms energy: -142.013365 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -550.945742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.945742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135404 (E_RNA) where: Base-Base interactions energy: -396.792 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.024 local terms energy: -154.319403 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -47.559 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: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -559.050150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.050150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.427881 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.042 local terms energy: -156.374176 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -534.753945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.753945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.974747 (E_RNA) where: Base-Base interactions energy: -388.414 where: short stacking energy: -150.579 Base-Backbone interact. energy: 0.289 local terms energy: -146.849583 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -45.706 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: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -533.909040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.909040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.061301 (E_RNA) where: Base-Base interactions energy: -389.459 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.202 local terms energy: -144.558817 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -455.147608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.147608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.344786 (E_RNA) where: Base-Base interactions energy: -328.250 where: short stacking energy: -124.306 Base-Backbone interact. energy: 0.638 local terms energy: -130.732510 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 3.197 (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: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -493.657496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.657496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.003207 (E_RNA) where: Base-Base interactions energy: -370.391 where: short stacking energy: -135.803 Base-Backbone interact. energy: -0.980 local terms energy: -122.632090 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -39.441 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: 295 Temperature: 0.900000 Total energy: -577.543474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.543474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.768909 (E_RNA) where: Base-Base interactions energy: -414.534 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.002 local terms energy: -163.233711 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -48.365 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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -567.032884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.032884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.244400 (E_RNA) where: Base-Base interactions energy: -409.311 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.016 local terms energy: -157.918019 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -573.952070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.952070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.163609 (E_RNA) where: Base-Base interactions energy: -416.680 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.020 local terms energy: -157.463658 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -552.395061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.568865 (E_RNA) where: Base-Base interactions energy: -401.420 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.303 local terms energy: -150.845721 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -48.825 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: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -544.141433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.141433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.487408 (E_RNA) where: Base-Base interactions energy: -398.632 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.048 local terms energy: -146.524563 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -550.160917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.160917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.367514 (E_RNA) where: Base-Base interactions energy: -404.509 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.018 local terms energy: -145.840347 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -47.682 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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -538.812522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.812522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.073096 (E_RNA) where: Base-Base interactions energy: -389.639 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.001 local terms energy: -149.433491 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.680 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: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -520.864735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.864735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.930706 (E_RNA) where: Base-Base interactions energy: -392.568 where: short stacking energy: -146.946 Base-Backbone interact. energy: -0.029 local terms energy: -128.836634 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -441.754482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.754482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.337741 (E_RNA) where: Base-Base interactions energy: -327.018 where: short stacking energy: -116.625 Base-Backbone interact. energy: 2.912 local terms energy: -119.232435 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 1.583 (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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -496.488285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.488285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.086669 (E_RNA) where: Base-Base interactions energy: -374.062 where: short stacking energy: -141.992 Base-Backbone interact. energy: 0.945 local terms energy: -124.014772 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -585.714783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.714783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.266225 (E_RNA) where: Base-Base interactions energy: -413.299 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.000 local terms energy: -172.966733 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -47.588 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: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -566.304515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.304515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.524153 (E_RNA) where: Base-Base interactions energy: -415.497 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.001 local terms energy: -151.709429 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -557.894560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.894560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986806 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.002 local terms energy: -150.080603 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -47.012 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: 296 Temperature: 1.050000 Total energy: -545.714111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.714111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.009885 (E_RNA) where: Base-Base interactions energy: -398.148 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.245 local terms energy: -147.616017 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -45.708 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: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -560.444290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.444290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.780075 (E_RNA) where: Base-Base interactions energy: -400.696 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.193 local terms energy: -159.891648 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -540.235725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.235725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.333891 (E_RNA) where: Base-Base interactions energy: -394.864 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.165 local terms energy: -145.304357 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -46.098 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: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -520.582285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.582285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.801392 (E_RNA) where: Base-Base interactions energy: -382.501 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.130 local terms energy: -138.692220 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -510.050230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.050230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.684972 (E_RNA) where: Base-Base interactions energy: -366.823 where: short stacking energy: -141.042 Base-Backbone interact. energy: -0.983 local terms energy: -142.879001 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -41.547 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: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -503.449588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.449588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.589375 (E_RNA) where: Base-Base interactions energy: -371.369 where: short stacking energy: -138.733 Base-Backbone interact. energy: -0.055 local terms energy: -136.164902 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 4.140 (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: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -441.575534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.575534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.726285 (E_RNA) where: Base-Base interactions energy: -322.071 where: short stacking energy: -111.752 Base-Backbone interact. energy: -0.171 local terms energy: -120.484531 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -583.083752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.083752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.185082 (E_RNA) where: Base-Base interactions energy: -416.716 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.003 local terms energy: -166.466412 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -49.731 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -572.882641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.882641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998113 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.179 local terms energy: -160.591115 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -557.755660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.755660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.911926 (E_RNA) where: Base-Base interactions energy: -401.745 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.562 local terms energy: -155.604774 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -569.112795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.112795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.427965 (E_RNA) where: Base-Base interactions energy: -413.113 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.372 local terms energy: -155.945335 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -554.606622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.606622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.993968 (E_RNA) where: Base-Base interactions energy: -399.196 where: short stacking energy: -147.070 Base-Backbone interact. energy: -0.016 local terms energy: -155.782050 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -46.241 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: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -530.256004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.256004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.661470 (E_RNA) where: Base-Base interactions energy: -388.920 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.082 local terms energy: -141.659857 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -538.383055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.383055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.728583 (E_RNA) where: Base-Base interactions energy: -395.129 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.022 local terms energy: -143.577732 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -44.148 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: 297 Temperature: 1.250000 Total energy: -527.657052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.657052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.770921 (E_RNA) where: Base-Base interactions energy: -390.315 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.970 local terms energy: -136.486600 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -47.384 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: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -525.143657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.143657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.549257 (E_RNA) where: Base-Base interactions energy: -376.569 where: short stacking energy: -147.512 Base-Backbone interact. energy: -0.125 local terms energy: -148.855069 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -46.642 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: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -455.998507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.998507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.809925 (E_RNA) where: Base-Base interactions energy: -327.046 where: short stacking energy: -124.955 Base-Backbone interact. energy: -0.232 local terms energy: -133.531632 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -576.096618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.333737 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.006 local terms energy: -163.872858 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -576.091279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.376587 (E_RNA) where: Base-Base interactions energy: -416.725 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.005 local terms energy: -160.741884 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -572.129854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.351326 (E_RNA) where: Base-Base interactions energy: -407.900 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.417 local terms energy: -166.491396 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -561.584946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.584946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.673166 (E_RNA) where: Base-Base interactions energy: -406.890 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.000 local terms energy: -154.782436 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -49.139 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: 298 Temperature: 1.100000 Total energy: -555.805743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.805743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.964722 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.003 local terms energy: -146.449030 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -45.795 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: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -539.061404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.061404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.697305 (E_RNA) where: Base-Base interactions energy: -397.501 where: short stacking energy: -154.478 Base-Backbone interact. energy: 0.316 local terms energy: -142.512141 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -532.284647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.624315 (E_RNA) where: Base-Base interactions energy: -394.808 where: short stacking energy: -146.386 Base-Backbone interact. energy: -0.322 local terms energy: -137.494642 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -533.250711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.250711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.513338 (E_RNA) where: Base-Base interactions energy: -386.163 where: short stacking energy: -144.812 Base-Backbone interact. energy: -0.225 local terms energy: -147.125207 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -43.703 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: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -513.615618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.615618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.368575 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -146.753 Base-Backbone interact. energy: -0.008 local terms energy: -138.854023 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -449.057835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.057835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.223044 (E_RNA) where: Base-Base interactions energy: -328.468 where: short stacking energy: -114.609 Base-Backbone interact. energy: 1.084 local terms energy: -122.839434 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -583.987480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.987480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.048653 (E_RNA) where: Base-Base interactions energy: -424.084 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.001 local terms energy: -161.227398 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -569.941203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.941203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.047242 (E_RNA) where: Base-Base interactions energy: -416.833 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.002 local terms energy: -153.743536 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -573.081360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.081360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.516562 (E_RNA) where: Base-Base interactions energy: -416.211 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.674 local terms energy: -156.631437 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -49.650 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: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -561.084033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.084033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.525346 (E_RNA) where: Base-Base interactions energy: -406.613 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.010 local terms energy: -154.902709 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -46.786 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: 299 Temperature: 1.100000 Total energy: -548.212020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.212020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.349255 (E_RNA) where: Base-Base interactions energy: -402.632 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.341 local terms energy: -145.375819 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -44.646 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: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -543.653131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.653131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.834637 (E_RNA) where: Base-Base interactions energy: -393.521 where: short stacking energy: -153.418 Base-Backbone interact. energy: 0.070 local terms energy: -150.383491 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -533.406109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.406109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.440024 (E_RNA) where: Base-Base interactions energy: -388.838 where: short stacking energy: -148.390 Base-Backbone interact. energy: -1.649 local terms energy: -142.952462 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -46.260 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: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -520.716505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.716505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.201601 (E_RNA) where: Base-Base interactions energy: -385.765 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.041 local terms energy: -135.396468 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -44.999 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: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -538.199903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.199903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.357700 (E_RNA) where: Base-Base interactions energy: -405.762 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.002 local terms energy: -132.594129 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -45.658 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -440.177379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.177379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.304507 (E_RNA) where: Base-Base interactions energy: -317.337 where: short stacking energy: -118.201 Base-Backbone interact. energy: 0.112 local terms energy: -125.079093 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 2.127 (S_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: 300 Temperature: 0.900000 Total energy: -584.244900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.244900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.707076 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.001 local terms energy: -167.556046 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.180 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: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -576.921905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.921905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.260031 (E_RNA) where: Base-Base interactions energy: -414.305 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.001 local terms energy: -162.954565 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -567.084803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.084803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.434183 (E_RNA) where: Base-Base interactions energy: -410.666 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.016 local terms energy: -156.752428 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -557.939124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.939124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.125829 (E_RNA) where: Base-Base interactions energy: -403.783 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.042 local terms energy: -154.301495 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -559.525377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.525377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.828821 (E_RNA) where: Base-Base interactions energy: -406.761 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.003 local terms energy: -153.064903 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -48.164 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: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -543.783157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.783157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.380998 (E_RNA) where: Base-Base interactions energy: -395.633 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.002 local terms energy: -148.745711 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -532.037960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.037960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.439450 (E_RNA) where: Base-Base interactions energy: -394.084 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.001 local terms energy: -138.354994 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -527.434184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.434184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.791944 (E_RNA) where: Base-Base interactions energy: -386.220 where: short stacking energy: -149.598 Base-Backbone interact. energy: -0.422 local terms energy: -141.149971 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -45.471 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: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -521.338017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.338017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.219847 (E_RNA) where: Base-Base interactions energy: -383.723 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.687 local terms energy: -137.810449 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -441.688682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.688682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.901946 (E_RNA) where: Base-Base interactions energy: -322.236 where: short stacking energy: -117.381 Base-Backbone interact. energy: -0.103 local terms energy: -121.562535 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 2.213 (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: 301 Temperature: 0.900000 Total energy: -587.297377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.297377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.332930 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.054 local terms energy: -162.396233 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -52.450 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -574.450358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.450358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.528435 (E_RNA) where: Base-Base interactions energy: -411.348 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.001 local terms energy: -163.179727 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -48.409 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: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -572.456231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.832182 (E_RNA) where: Base-Base interactions energy: -409.474 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.013 local terms energy: -163.345479 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.346 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: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -554.713462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.713462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.982304 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.005 local terms energy: -153.821155 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -561.810649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.810649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.033769 (E_RNA) where: Base-Base interactions energy: -408.683 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.002 local terms energy: -153.348522 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -48.243 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: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -543.427332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.427332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.643790 (E_RNA) where: Base-Base interactions energy: -384.943 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.579 local terms energy: -158.121748 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -553.597732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.597732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.052418 (E_RNA) where: Base-Base interactions energy: -401.732 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.135 local terms energy: -152.185401 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -45.338 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: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -525.222454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.222454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.714788 (E_RNA) where: Base-Base interactions energy: -373.608 where: short stacking energy: -147.655 Base-Backbone interact. energy: -0.001 local terms energy: -152.105656 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -512.020861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.020861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.231304 (E_RNA) where: Base-Base interactions energy: -375.861 where: short stacking energy: -140.864 Base-Backbone interact. energy: 0.888 local terms energy: -137.258094 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -39.810 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: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -432.915532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.915532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.055431 (E_RNA) where: Base-Base interactions energy: -307.161 where: short stacking energy: -118.203 Base-Backbone interact. energy: -0.436 local terms energy: -129.458470 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -581.013830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.013830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.067900 (E_RNA) where: Base-Base interactions energy: -414.742 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.019 local terms energy: -166.307175 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -578.413219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.413219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.598223 (E_RNA) where: Base-Base interactions energy: -414.614 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.239 local terms energy: -163.745391 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -49.641 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: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -564.352817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.352817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.670261 (E_RNA) where: Base-Base interactions energy: -404.250 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.002 local terms energy: -160.417921 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -48.553 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -565.895937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.895937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.182035 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.008 local terms energy: -155.779117 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -548.950437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.950437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.793393 (E_RNA) where: Base-Base interactions energy: -392.663 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.013 local terms energy: -157.116621 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -45.216 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -537.659905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.659905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.804994 (E_RNA) where: Base-Base interactions energy: -394.325 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.416 local terms energy: -143.063404 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -45.453 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: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -544.212915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.212915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.447179 (E_RNA) where: Base-Base interactions energy: -395.098 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.261 local terms energy: -149.088432 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.149 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: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -524.735188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.735188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.352769 (E_RNA) where: Base-Base interactions energy: -379.430 where: short stacking energy: -151.354 Base-Backbone interact. energy: -0.022 local terms energy: -145.900955 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -531.235917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.235917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.575585 (E_RNA) where: Base-Base interactions energy: -381.529 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.164 local terms energy: -149.882920 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -44.537 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: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -452.588021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.588021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.681986 (E_RNA) where: Base-Base interactions energy: -323.146 where: short stacking energy: -119.614 Base-Backbone interact. energy: -0.008 local terms energy: -135.528248 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -585.244333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.244333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.414841 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.004 local terms energy: -164.120064 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -48.523 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: 303 Temperature: 0.950000 Total energy: -573.446837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.446837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.927554 (E_RNA) where: Base-Base interactions energy: -407.330 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.089 local terms energy: -166.768570 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -566.418840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.418840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.586493 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -156.341 Base-Backbone interact. energy: -0.118 local terms energy: -158.864962 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -557.234406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.234406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.356286 (E_RNA) where: Base-Base interactions energy: -411.520 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.009 local terms energy: -145.826784 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -554.144395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.144395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.275629 (E_RNA) where: Base-Base interactions energy: -409.334 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.001 local terms energy: -144.941038 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -548.193271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.193271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.286031 (E_RNA) where: Base-Base interactions energy: -398.619 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.040 local terms energy: -149.627762 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -43.342 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: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -532.538012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.538012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.767747 (E_RNA) where: Base-Base interactions energy: -381.224 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.637 local terms energy: -150.906130 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -526.587784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.587784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.930973 (E_RNA) where: Base-Base interactions energy: -393.290 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.056 local terms energy: -133.585166 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -45.119 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: 303 Temperature: 1.300000 Total energy: -526.732125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.732125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.215536 (E_RNA) where: Base-Base interactions energy: -379.516 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.005 local terms energy: -147.694301 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -46.058 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: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -459.576627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.576627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.348395 (E_RNA) where: Base-Base interactions energy: -346.159 where: short stacking energy: -123.875 Base-Backbone interact. energy: 0.599 local terms energy: -117.788317 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -586.958102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.958102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273920 (E_RNA) where: Base-Base interactions energy: -425.491 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.166 local terms energy: -161.617102 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -565.008010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.008010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.387309 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.020 local terms energy: -158.771243 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -559.989517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.989517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.655568 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.000 local terms energy: -145.975699 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -44.405 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: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -553.275469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.275469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.488693 (E_RNA) where: Base-Base interactions energy: -402.375 where: short stacking energy: -154.583 Base-Backbone interact. energy: 0.751 local terms energy: -151.864624 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -42.200 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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -552.549209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.549209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.780411 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.001 local terms energy: -162.110858 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -548.353542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.353542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.721460 (E_RNA) where: Base-Base interactions energy: -400.573 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.028 local terms energy: -148.565383 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -538.121098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.121098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.648713 (E_RNA) where: Base-Base interactions energy: -385.327 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.626 local terms energy: -152.696284 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -42.711 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: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -507.671168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.671168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.200364 (E_RNA) where: Base-Base interactions energy: -382.474 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.022 local terms energy: -125.704978 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -472.315690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.315690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.186610 (E_RNA) where: Base-Base interactions energy: -345.180 where: short stacking energy: -125.709 Base-Backbone interact. energy: 0.232 local terms energy: -128.239136 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -515.955031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.955031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.538517 (E_RNA) where: Base-Base interactions energy: -376.954 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.239 local terms energy: -139.366866 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -569.585954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.829661 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.039 local terms energy: -155.382516 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -576.010707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.010707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191702 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.000 local terms energy: -163.113452 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.114 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -572.992748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.992748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.247970 (E_RNA) where: Base-Base interactions energy: -414.607 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.010 local terms energy: -158.813882 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -558.662331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.662331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.327329 (E_RNA) where: Base-Base interactions energy: -400.694 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.005 local terms energy: -158.628496 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -44.888 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: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -561.877799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.877799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.276597 (E_RNA) where: Base-Base interactions energy: -400.886 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.002 local terms energy: -161.388573 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -535.846502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.846502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.260668 (E_RNA) where: Base-Base interactions energy: -391.542 where: short stacking energy: -151.948 Base-Backbone interact. energy: -0.239 local terms energy: -145.181184 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -539.900598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.900598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.280030 (E_RNA) where: Base-Base interactions energy: -390.686 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.010 local terms energy: -149.584258 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -47.762 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: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -522.504972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.504972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.980717 (E_RNA) where: Base-Base interactions energy: -389.712 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.630 local terms energy: -132.637961 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -44.125 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: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -466.243964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.243964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.125187 (E_RNA) where: Base-Base interactions energy: -346.131 where: short stacking energy: -122.676 Base-Backbone interact. energy: 2.858 local terms energy: -126.853031 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -527.016076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.016076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.395633 (E_RNA) where: Base-Base interactions energy: -380.394 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.582 local terms energy: -147.621700 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -591.305692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.305692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.382177 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.000 local terms energy: -166.495152 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -556.876435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.876435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.029581 (E_RNA) where: Base-Base interactions energy: -415.091 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.161 local terms energy: -141.777566 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -44.085 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: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -562.222265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.222265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.302142 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.003 local terms energy: -148.787784 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -559.270381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.270381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.702442 (E_RNA) where: Base-Base interactions energy: -409.747 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.288 local terms energy: -149.667975 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -47.226 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: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -542.967781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.967781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.837319 (E_RNA) where: Base-Base interactions energy: -401.303 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.246 local terms energy: -142.758595 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -547.685600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.685600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.664484 (E_RNA) where: Base-Base interactions energy: -395.599 where: short stacking energy: -148.138 Base-Backbone interact. energy: -0.011 local terms energy: -153.054777 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -46.070 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: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -548.441293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.441293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.553327 (E_RNA) where: Base-Base interactions energy: -399.888 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.005 local terms energy: -148.985147 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -536.635652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.635652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.986263 (E_RNA) where: Base-Base interactions energy: -389.719 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.116 local terms energy: -147.151292 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -523.284329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.284329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.704589 (E_RNA) where: Base-Base interactions energy: -376.182 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.002 local terms energy: -148.430278 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -467.083362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.083362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.663587 (E_RNA) where: Base-Base interactions energy: -349.752 where: short stacking energy: -136.118 Base-Backbone interact. energy: 6.704 local terms energy: -124.615130 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -573.028021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.339506 (E_RNA) where: Base-Base interactions energy: -406.932 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.280 local terms energy: -166.128231 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -571.358878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.358878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.458671 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.150 local terms energy: -156.891605 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.622 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: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -562.445315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.445315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.648094 (E_RNA) where: Base-Base interactions energy: -404.598 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.454 local terms energy: -157.596457 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -544.095646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.095646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.449857 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.193 local terms energy: -155.868029 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -44.304 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: 307 Temperature: 1.100000 Total energy: -550.470634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.470634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.674701 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.637 local terms energy: -151.296760 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -540.882159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.882159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.196218 (E_RNA) where: Base-Base interactions energy: -394.095 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.005 local terms energy: -147.819919 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -536.310084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.310084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.470073 (E_RNA) where: Base-Base interactions energy: -390.326 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.003 local terms energy: -146.141295 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -525.022264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.022264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.319657 (E_RNA) where: Base-Base interactions energy: -393.988 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.100 local terms energy: -131.231854 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -520.692095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.692095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.326144 (E_RNA) where: Base-Base interactions energy: -378.422 where: short stacking energy: -146.288 Base-Backbone interact. energy: -0.895 local terms energy: -142.008851 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -44.187 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: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -450.618859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.618859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.535175 (E_RNA) where: Base-Base interactions energy: -337.408 where: short stacking energy: -123.208 Base-Backbone interact. energy: 0.536 local terms energy: -114.663382 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -578.687272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.687272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.787830 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.002 local terms energy: -159.940488 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -51.090 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -571.392979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.392979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.499586 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.008 local terms energy: -156.291173 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -557.438065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.438065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.889844 (E_RNA) where: Base-Base interactions energy: -401.444 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.123 local terms energy: -156.599766 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -545.926408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.926408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.287866 (E_RNA) where: Base-Base interactions energy: -395.865 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.216 local terms energy: -150.207531 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -554.657583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.657583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.838837 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.620 local terms energy: -153.642191 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -557.829255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.829255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.259125 (E_RNA) where: Base-Base interactions energy: -406.033 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.003 local terms energy: -152.223479 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -542.323792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.323792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.442118 (E_RNA) where: Base-Base interactions energy: -404.641 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.015 local terms energy: -137.785987 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -525.198682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.198682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.753618 (E_RNA) where: Base-Base interactions energy: -390.746 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.001 local terms energy: -135.574318 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.555 (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: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -520.415163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.415163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.852073 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.006 local terms energy: -138.045629 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -44.501 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: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -461.170663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.170663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.632617 (E_RNA) where: Base-Base interactions energy: -344.996 where: short stacking energy: -124.244 Base-Backbone interact. energy: 3.494 local terms energy: -120.131212 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -28.462 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: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -590.805525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.805525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.972340 (E_RNA) where: Base-Base interactions energy: -420.743 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.001 local terms energy: -170.477389 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -573.782219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.782219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.039969 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.001 local terms energy: -164.247787 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -571.387720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.387720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.793571 (E_RNA) where: Base-Base interactions energy: -407.495 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.024 local terms energy: -164.274945 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -556.860161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.860161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.005926 (E_RNA) where: Base-Base interactions energy: -400.119 where: short stacking energy: -153.491 Base-Backbone interact. energy: 0.363 local terms energy: -157.845231 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -536.427815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.427815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.123451 (E_RNA) where: Base-Base interactions energy: -391.891 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.065 local terms energy: -146.499255 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -536.996353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.996353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.326777 (E_RNA) where: Base-Base interactions energy: -393.636 where: short stacking energy: -148.082 Base-Backbone interact. energy: -0.043 local terms energy: -143.648006 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -537.948960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.948960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.237161 (E_RNA) where: Base-Base interactions energy: -392.262 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.706 local terms energy: -145.268450 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -44.835 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: 309 Temperature: 1.250000 Total energy: -527.347801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.347801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.592941 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -151.143 Base-Backbone interact. energy: -0.127 local terms energy: -133.828344 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -519.854425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.854425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.158371 (E_RNA) where: Base-Base interactions energy: -370.005 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.326 local terms energy: -151.348855 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -482.311677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.311677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.690618 (E_RNA) where: Base-Base interactions energy: -351.883 where: short stacking energy: -127.912 Base-Backbone interact. energy: -0.377 local terms energy: -130.430401 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -577.437315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.437315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.469925 (E_RNA) where: Base-Base interactions energy: -415.014 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.335 local terms energy: -162.121442 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.494 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: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -571.080907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.080907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.121941 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.015 local terms energy: -154.149607 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -573.929630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.929630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.301229 (E_RNA) where: Base-Base interactions energy: -410.156 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.023 local terms energy: -164.122202 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -562.075177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.075177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.467719 (E_RNA) where: Base-Base interactions energy: -418.174 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.002 local terms energy: -144.650836 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -535.035930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.035930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.205400 (E_RNA) where: Base-Base interactions energy: -384.962 where: short stacking energy: -144.035 Base-Backbone interact. energy: 0.418 local terms energy: -151.566935 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -529.016442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.016442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.310520 (E_RNA) where: Base-Base interactions energy: -390.433 where: short stacking energy: -154.056 Base-Backbone interact. energy: -0.001 local terms energy: -138.875968 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -546.425593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.425593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.928467 (E_RNA) where: Base-Base interactions energy: -388.454 where: short stacking energy: -152.061 Base-Backbone interact. energy: 0.584 local terms energy: -159.057662 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -520.449132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.449132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.171823 (E_RNA) where: Base-Base interactions energy: -386.747 where: short stacking energy: -150.510 Base-Backbone interact. energy: -0.276 local terms energy: -134.148324 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -455.000839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.000839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.199202 (E_RNA) where: Base-Base interactions energy: -342.391 where: short stacking energy: -122.473 Base-Backbone interact. energy: 0.816 local terms energy: -114.624020 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -510.731216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.731216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.134110 (E_RNA) where: Base-Base interactions energy: -383.850 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.082 local terms energy: -127.202259 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -42.751 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: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -582.503459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.935336 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.004 local terms energy: -160.553934 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.878 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: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -575.873564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.873564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.978161 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.199 local terms energy: -154.201405 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -47.210 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: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -563.069274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.069274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.446189 (E_RNA) where: Base-Base interactions energy: -409.536 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.079 local terms energy: -153.926965 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -556.840063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.840063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.933925 (E_RNA) where: Base-Base interactions energy: -400.912 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.004 local terms energy: -157.611182 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -560.494767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.494767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.943865 (E_RNA) where: Base-Base interactions energy: -406.696 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.128 local terms energy: -154.120005 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -48.945 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: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -548.253870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.253870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.523219 (E_RNA) where: Base-Base interactions energy: -399.215 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.004 local terms energy: -149.304018 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -528.906028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.906028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.116791 (E_RNA) where: Base-Base interactions energy: -392.313 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.265 local terms energy: -136.539646 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -44.504 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: 311 Temperature: 1.250000 Total energy: -511.416474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.416474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.084577 (E_RNA) where: Base-Base interactions energy: -374.938 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.320 local terms energy: -136.827404 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -41.468 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: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -455.419326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.419326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.394991 (E_RNA) where: Base-Base interactions energy: -352.193 where: short stacking energy: -130.415 Base-Backbone interact. energy: 0.326 local terms energy: -104.528459 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -506.775383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.775383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.495481 (E_RNA) where: Base-Base interactions energy: -371.469 where: short stacking energy: -132.007 Base-Backbone interact. energy: -0.317 local terms energy: -136.098261 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -590.093303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.093303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.221857 (E_RNA) where: Base-Base interactions energy: -423.912 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.001 local terms energy: -166.308831 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.436 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -574.951808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.254737 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.001 local terms energy: -161.295941 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -574.465874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.465874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.598441 (E_RNA) where: Base-Base interactions energy: -411.669 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.001 local terms energy: -164.323167 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -558.095558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.095558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.209285 (E_RNA) where: Base-Base interactions energy: -414.280 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.074 local terms energy: -144.233422 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -539.057642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.057642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.433603 (E_RNA) where: Base-Base interactions energy: -389.753 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.580 local terms energy: -149.100606 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -44.547 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: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -557.220308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.937810 (E_RNA) where: Base-Base interactions energy: -407.739 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.029 local terms energy: -151.997653 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -539.539870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.539870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.862176 (E_RNA) where: Base-Base interactions energy: -387.319 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.016 local terms energy: -152.526493 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -47.457 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: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -530.678265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.678265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.878220 (E_RNA) where: Base-Base interactions energy: -386.742 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.002 local terms energy: -144.134490 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -44.642 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: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -541.916157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.916157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.097878 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.002 local terms energy: -136.358529 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -48.556 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: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -446.656753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.656753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.893438 (E_RNA) where: Base-Base interactions energy: -335.388 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.090 local terms energy: -112.415415 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -580.986316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.986316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176812 (E_RNA) where: Base-Base interactions energy: -419.703 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.011 local terms energy: -161.462946 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -587.001942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.001942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.269581 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.000 local terms energy: -165.476175 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -579.564343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.564343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.021701 (E_RNA) where: Base-Base interactions energy: -411.490 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.035 local terms energy: -168.497021 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -49.801 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: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -555.558646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.558646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.768608 (E_RNA) where: Base-Base interactions energy: -390.957 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.575 local terms energy: -164.236345 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -48.428 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -541.292651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.292651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.711991 (E_RNA) where: Base-Base interactions energy: -398.907 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.331 local terms energy: -142.473745 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -547.620634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.620634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.625079 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.074 local terms energy: -162.077697 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -550.197483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.197483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.343063 (E_RNA) where: Base-Base interactions energy: -402.775 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.166 local terms energy: -147.402072 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -45.603 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -535.151819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.151819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.284242 (E_RNA) where: Base-Base interactions energy: -400.060 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.013 local terms energy: -135.210934 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.889 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: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -516.698902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.698902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.355867 (E_RNA) where: Base-Base interactions energy: -377.078 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.091 local terms energy: -140.186373 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -44.813 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: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -460.139858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.139858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.016434 (E_RNA) where: Base-Base interactions energy: -338.651 where: short stacking energy: -118.455 Base-Backbone interact. energy: 1.724 local terms energy: -124.089462 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -580.226417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.226417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.440006 (E_RNA) where: Base-Base interactions energy: -411.135 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.005 local terms energy: -169.299901 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -47.330 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: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -573.506950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.506950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.981255 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.003 local terms energy: -162.589437 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.474 (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: 314 Temperature: 1.000000 Total energy: -567.266253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.266253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.748603 (E_RNA) where: Base-Base interactions energy: -413.967 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.177 local terms energy: -157.672859 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -553.814654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.814654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.980095 (E_RNA) where: Base-Base interactions energy: -399.040 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.090 local terms energy: -154.849555 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -554.738721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.738721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.156785 (E_RNA) where: Base-Base interactions energy: -402.118 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.010 local terms energy: -153.029198 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -46.857 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: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -531.847176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.847176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.920858 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.098 local terms energy: -136.396978 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -42.044 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: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -528.185795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.185795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.371490 (E_RNA) where: Base-Base interactions energy: -384.018 where: short stacking energy: -146.433 Base-Backbone interact. energy: -0.577 local terms energy: -143.776534 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -42.138 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: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -524.215387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.215387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.415352 (E_RNA) where: Base-Base interactions energy: -371.512 where: short stacking energy: -149.462 Base-Backbone interact. energy: -0.246 local terms energy: -152.657049 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -44.272 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: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -519.946245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.946245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.281465 (E_RNA) where: Base-Base interactions energy: -383.637 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.102 local terms energy: -136.924107 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -442.690757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.690757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.451385 (E_RNA) where: Base-Base interactions energy: -324.836 where: short stacking energy: -125.302 Base-Backbone interact. energy: -0.175 local terms energy: -119.440797 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 1.761 (S_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: 315 Temperature: 0.900000 Total energy: -579.743225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.743225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.851551 (E_RNA) where: Base-Base interactions energy: -431.256 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.158 local terms energy: -148.797323 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -578.482340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.482340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.738334 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.004 local terms energy: -158.686106 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.006 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: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -572.455846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.455846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.050851 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.066 local terms energy: -160.687354 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -563.009320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.009320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.454415 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.000 local terms energy: -159.978794 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -554.890025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.890025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545172 (E_RNA) where: Base-Base interactions energy: -405.959 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.246 local terms energy: -149.340214 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -542.377244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.377244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.679800 (E_RNA) where: Base-Base interactions energy: -391.875 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.181 local terms energy: -151.934970 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -545.461021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.461021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.270734 (E_RNA) where: Base-Base interactions energy: -398.274 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.576 local terms energy: -147.421011 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -519.530331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.530331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.512962 (E_RNA) where: Base-Base interactions energy: -390.419 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.002 local terms energy: -130.091716 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -11.127 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -515.340570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.340570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.948045 (E_RNA) where: Base-Base interactions energy: -378.218 where: short stacking energy: -137.332 Base-Backbone interact. energy: -0.096 local terms energy: -137.633425 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -43.677 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: 315 Temperature: 1.350000 Total energy: -449.154900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.154900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.388103 (E_RNA) where: Base-Base interactions energy: -331.253 where: short stacking energy: -120.270 Base-Backbone interact. energy: -0.175 local terms energy: -118.960547 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 1.233 (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: 316 Temperature: 0.900000 Total energy: -581.807811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.807811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151901 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.133 local terms energy: -168.240640 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.910 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: 316 Temperature: 0.950000 Total energy: -576.978422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.978422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.084044 (E_RNA) where: Base-Base interactions energy: -417.972 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.160 local terms energy: -158.952417 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -46.619 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -569.631545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.631545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.883821 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.001 local terms energy: -149.373290 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -559.866962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.866962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.270747 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.182 local terms energy: -155.648468 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -553.086546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.086546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.884616 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.001 local terms energy: -157.644302 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -48.141 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: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -548.339403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.339403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.453310 (E_RNA) where: Base-Base interactions energy: -395.029 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.047 local terms energy: -154.224556 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -540.047968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.047968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.240848 (E_RNA) where: Base-Base interactions energy: -402.434 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.487 local terms energy: -137.319525 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -513.755268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.755268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.019710 (E_RNA) where: Base-Base interactions energy: -396.833 where: short stacking energy: -150.766 Base-Backbone interact. energy: -0.016 local terms energy: -117.170892 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -46.717 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: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -503.208082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.208082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.632778 (E_RNA) where: Base-Base interactions energy: -355.535 where: short stacking energy: -129.697 Base-Backbone interact. energy: -0.007 local terms energy: -148.090841 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -45.520 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: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -463.122276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.122276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.805721 (E_RNA) where: Base-Base interactions energy: -340.071 where: short stacking energy: -131.230 Base-Backbone interact. energy: 1.423 local terms energy: -126.157832 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 1.683 (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: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -576.541732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.541732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.690478 (E_RNA) where: Base-Base interactions energy: -419.749 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.001 local terms energy: -156.940248 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -566.351505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.351505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.724037 (E_RNA) where: Base-Base interactions energy: -407.793 where: short stacking energy: -159.110 Base-Backbone interact. energy: -0.276 local terms energy: -158.655477 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -565.186390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.186390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.332625 (E_RNA) where: Base-Base interactions energy: -410.685 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.395 local terms energy: -154.253132 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -46.982 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: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -573.849742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.849742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.063417 (E_RNA) where: Base-Base interactions energy: -415.600 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.122 local terms energy: -158.341418 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -48.947 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: 317 Temperature: 1.100000 Total energy: -535.882629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.882629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.392666 (E_RNA) where: Base-Base interactions energy: -383.609 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.660 local terms energy: -152.123831 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -545.685428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.685428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.923740 (E_RNA) where: Base-Base interactions energy: -393.043 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.135 local terms energy: -152.745653 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -47.700 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: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -532.740026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.740026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.915651 (E_RNA) where: Base-Base interactions energy: -397.799 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.003 local terms energy: -135.775187 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -521.482652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.482652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.904497 (E_RNA) where: Base-Base interactions energy: -383.558 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.003 local terms energy: -138.343087 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -536.200431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.200431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.533859 (E_RNA) where: Base-Base interactions energy: -387.370 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.546 local terms energy: -150.024402 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -444.004311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.004311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.676913 (E_RNA) where: Base-Base interactions energy: -333.943 where: short stacking energy: -129.005 Base-Backbone interact. energy: -0.771 local terms energy: -111.962810 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -579.746637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.746637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854392 (E_RNA) where: Base-Base interactions energy: -418.486 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.001 local terms energy: -161.367274 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.983 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: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -578.707827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.707827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.099230 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.240 local terms energy: -163.249418 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -577.556881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.698183 (E_RNA) where: Base-Base interactions energy: -416.300 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.008 local terms energy: -161.812839 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -562.807946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.807946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.046225 (E_RNA) where: Base-Base interactions energy: -407.992 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.004 local terms energy: -155.050342 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -48.669 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -559.477890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.477890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.688904 (E_RNA) where: Base-Base interactions energy: -411.245 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.005 local terms energy: -153.375036 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.937 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -545.878343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.878343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.320026 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.002 local terms energy: -146.829925 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -42.865 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -522.996896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.996896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.588498 (E_RNA) where: Base-Base interactions energy: -385.044 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.078 local terms energy: -138.465609 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -538.338962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.338962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.827291 (E_RNA) where: Base-Base interactions energy: -385.744 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.157 local terms energy: -153.303443 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -517.514565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.514565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.081089 (E_RNA) where: Base-Base interactions energy: -368.265 where: short stacking energy: -141.248 Base-Backbone interact. energy: -0.174 local terms energy: -149.642807 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -41.779 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: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -459.215045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.215045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.193855 (E_RNA) where: Base-Base interactions energy: -347.105 where: short stacking energy: -120.899 Base-Backbone interact. energy: 0.507 local terms energy: -114.595206 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 1.979 (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: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -579.151648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.151648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.486571 (E_RNA) where: Base-Base interactions energy: -416.597 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.087 local terms energy: -162.801639 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.439 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: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -574.823612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.823612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.272829 (E_RNA) where: Base-Base interactions energy: -409.744 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.000 local terms energy: -165.528201 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.465 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: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -559.095743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.095743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.135332 (E_RNA) where: Base-Base interactions energy: -416.888 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.003 local terms energy: -142.656784 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -559.901859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.901859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.137900 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.242 local terms energy: -155.171775 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -46.188 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: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -545.252434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.252434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.604074 (E_RNA) where: Base-Base interactions energy: -393.589 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.004 local terms energy: -152.010772 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -42.797 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: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -537.838973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.838973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.205287 (E_RNA) where: Base-Base interactions energy: -379.778 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.636 local terms energy: -157.791696 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -537.328456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.328456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.851103 (E_RNA) where: Base-Base interactions energy: -394.537 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.002 local terms energy: -143.312553 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -528.213807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.213807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.694147 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.002 local terms energy: -140.026254 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -510.929608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.929608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.651996 (E_RNA) where: Base-Base interactions energy: -377.540 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.512 local terms energy: -133.599631 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -43.864 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -471.981806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.981806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.645335 (E_RNA) where: Base-Base interactions energy: -347.297 where: short stacking energy: -122.778 Base-Backbone interact. energy: -0.224 local terms energy: -125.124167 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -585.093523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.093523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.168520 (E_RNA) where: Base-Base interactions energy: -418.348 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.001 local terms energy: -166.819976 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -574.576750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.576750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790327 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.015 local terms energy: -155.262148 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.361 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -563.492392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.492392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.553239 (E_RNA) where: Base-Base interactions energy: -411.075 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.336 local terms energy: -153.846127 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -557.452974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.452974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.643931 (E_RNA) where: Base-Base interactions energy: -403.666 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.122 local terms energy: -153.856100 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -49.668 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: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -560.147097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.147097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294744 (E_RNA) where: Base-Base interactions energy: -404.994 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.000 local terms energy: -155.300671 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -46.301 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: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -535.940841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.940841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.266565 (E_RNA) where: Base-Base interactions energy: -397.305 where: short stacking energy: -156.381 Base-Backbone interact. energy: 1.736 local terms energy: -140.697682 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -541.814553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.814553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.490758 (E_RNA) where: Base-Base interactions energy: -400.008 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.385 local terms energy: -142.097399 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -539.480858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.480858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.723589 (E_RNA) where: Base-Base interactions energy: -393.158 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.009 local terms energy: -146.556335 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -530.428528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.428528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.795371 (E_RNA) where: Base-Base interactions energy: -388.186 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.080 local terms energy: -143.370403 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -463.471126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.471126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.042762 (E_RNA) where: Base-Base interactions energy: -343.360 where: short stacking energy: -127.570 Base-Backbone interact. energy: -0.057 local terms energy: -121.625302 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -35.205 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: 321 Temperature: 0.900000 Total energy: -579.873126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.873126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.058695 (E_RNA) where: Base-Base interactions energy: -415.878 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.017 local terms energy: -164.164023 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -48.647 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: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -572.873436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.873436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.978999 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.001 local terms energy: -160.476712 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.333 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -576.641676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.641676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.682294 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.176 local terms energy: -161.122075 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -562.311295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.311295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.641698 (E_RNA) where: Base-Base interactions energy: -401.944 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.081 local terms energy: -160.616807 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -549.711626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.711626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.907857 (E_RNA) where: Base-Base interactions energy: -391.386 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.511 local terms energy: -158.011018 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -537.602566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.602566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.237966 (E_RNA) where: Base-Base interactions energy: -386.932 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.360 local terms energy: -150.945892 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -46.119 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: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -539.692902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.692902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.081488 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.015 local terms energy: -141.999528 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -532.291334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.291334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.623495 (E_RNA) where: Base-Base interactions energy: -386.495 where: short stacking energy: -150.449 Base-Backbone interact. energy: -0.014 local terms energy: -146.115152 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -43.976 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: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -526.988529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.988529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.151708 (E_RNA) where: Base-Base interactions energy: -378.321 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.122 local terms energy: -148.947238 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.163 (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: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -453.306605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.306605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.260710 (E_RNA) where: Base-Base interactions energy: -334.750 where: short stacking energy: -129.797 Base-Backbone interact. energy: -0.024 local terms energy: -121.486156 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 2.954 (S_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: -578.926888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.173431 (E_RNA) where: Base-Base interactions energy: -417.051 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.126 local terms energy: -161.996170 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -562.401331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.401331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.804748 (E_RNA) where: Base-Base interactions energy: -401.429 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.004 local terms energy: -161.372397 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -564.506634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.506634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.640285 (E_RNA) where: Base-Base interactions energy: -411.866 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.017 local terms energy: -152.757708 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -557.624251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.624251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.741778 (E_RNA) where: Base-Base interactions energy: -405.169 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.439 local terms energy: -152.610405 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -557.801966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.801966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.934129 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.004 local terms energy: -162.695598 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -49.170 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -539.687623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.687623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.183692 (E_RNA) where: Base-Base interactions energy: -397.754 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.028 local terms energy: -142.401241 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -533.152340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.152340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.456749 (E_RNA) where: Base-Base interactions energy: -389.712 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.001 local terms energy: -143.742962 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -44.219 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: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -530.820239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.820239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.157616 (E_RNA) where: Base-Base interactions energy: -387.224 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.003 local terms energy: -143.930731 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -47.226 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: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -523.510160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.510160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.629803 (E_RNA) where: Base-Base interactions energy: -379.467 where: short stacking energy: -148.337 Base-Backbone interact. energy: -0.497 local terms energy: -143.665807 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -43.912 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: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -451.760360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.760360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.444422 (E_RNA) where: Base-Base interactions energy: -334.276 where: short stacking energy: -126.341 Base-Backbone interact. energy: 2.849 local terms energy: -122.017503 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -589.127007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.127007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.486957 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.124 local terms energy: -170.153942 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -51.218 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -571.859917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.073218 (E_RNA) where: Base-Base interactions energy: -406.533 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.000 local terms energy: -165.540103 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -564.592921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.592921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.898406 (E_RNA) where: Base-Base interactions energy: -406.217 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.021 local terms energy: -158.798177 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -576.138449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.138449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.248598 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.006 local terms energy: -164.590214 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.084 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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -547.149392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.149392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.266378 (E_RNA) where: Base-Base interactions energy: -391.013 where: short stacking energy: -150.772 Base-Backbone interact. energy: -0.376 local terms energy: -155.905416 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -531.670737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.670737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.167292 (E_RNA) where: Base-Base interactions energy: -393.889 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.002 local terms energy: -138.276517 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -546.400764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.400764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.831914 (E_RNA) where: Base-Base interactions energy: -398.606 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.157 local terms energy: -148.907597 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -519.328830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.328830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.544348 (E_RNA) where: Base-Base interactions energy: -365.151 where: short stacking energy: -138.091 Base-Backbone interact. energy: 1.813 local terms energy: -156.206317 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -45.430 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: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -516.182227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.182227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.628190 (E_RNA) where: Base-Base interactions energy: -374.062 where: short stacking energy: -141.139 Base-Backbone interact. energy: -0.035 local terms energy: -142.530942 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -452.416473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.416473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.102756 (E_RNA) where: Base-Base interactions energy: -337.220 where: short stacking energy: -129.599 Base-Backbone interact. energy: 1.189 local terms energy: -117.071976 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -569.971797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.971797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.138552 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.018 local terms energy: -151.941117 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -46.240 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: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -573.698656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.698656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.109964 (E_RNA) where: Base-Base interactions energy: -421.069 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.061 local terms energy: -152.979080 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -570.808226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.808226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.021249 (E_RNA) where: Base-Base interactions energy: -408.445 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.280 local terms energy: -162.296361 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.610 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: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -560.758369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.758369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.978897 (E_RNA) where: Base-Base interactions energy: -412.347 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.576 local terms energy: -148.055685 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -45.457 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: 324 Temperature: 1.100000 Total energy: -549.742277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.742277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.995346 (E_RNA) where: Base-Base interactions energy: -408.511 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.002 local terms energy: -141.482287 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -45.183 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -538.851130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.851130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.201744 (E_RNA) where: Base-Base interactions energy: -390.796 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.093 local terms energy: -148.312779 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -549.015645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.015645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.153110 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.083 local terms energy: -148.538180 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -49.157 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: 324 Temperature: 1.250000 Total energy: -517.707706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.707706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.969545 (E_RNA) where: Base-Base interactions energy: -378.487 where: short stacking energy: -142.060 Base-Backbone interact. energy: -0.386 local terms energy: -139.096643 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -43.009 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: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -464.618949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.618949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.251489 (E_RNA) where: Base-Base interactions energy: -349.922 where: short stacking energy: -129.477 Base-Backbone interact. energy: -0.361 local terms energy: -114.968546 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -32.452 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: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -504.171182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.171182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.984975 (E_RNA) where: Base-Base interactions energy: -370.884 where: short stacking energy: -140.073 Base-Backbone interact. energy: -0.002 local terms energy: -134.467483 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -589.977469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.977469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060972 (E_RNA) where: Base-Base interactions energy: -419.881 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.123 local terms energy: -170.057746 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -49.154 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: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -577.530712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.530712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.816276 (E_RNA) where: Base-Base interactions energy: -414.687 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.000 local terms energy: -163.128444 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -558.191975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.273875 (E_RNA) where: Base-Base interactions energy: -404.402 where: short stacking energy: -153.985 Base-Backbone interact. energy: 1.632 local terms energy: -155.504165 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -566.889333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.889333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010206 (E_RNA) where: Base-Base interactions energy: -406.196 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.001 local terms energy: -160.813121 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -45.431 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -542.808165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.808165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.042337 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.412 local terms energy: -137.612129 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -44.288 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -543.947683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.947683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.122516 (E_RNA) where: Base-Base interactions energy: -400.722 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.012 local terms energy: -143.552591 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -537.061346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.061346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.215211 (E_RNA) where: Base-Base interactions energy: -382.944 where: short stacking energy: -148.414 Base-Backbone interact. energy: -0.002 local terms energy: -154.269725 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -515.739552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.739552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.572782 (E_RNA) where: Base-Base interactions energy: -373.354 where: short stacking energy: -143.700 Base-Backbone interact. energy: -0.006 local terms energy: -143.212762 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -459.654102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.654102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.116496 (E_RNA) where: Base-Base interactions energy: -342.829 where: short stacking energy: -125.406 Base-Backbone interact. energy: 0.354 local terms energy: -117.641288 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -510.684857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.684857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.010865 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.147 local terms energy: -125.197529 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -46.721 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: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -586.031446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.031446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.156184 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.726 local terms energy: -160.275445 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -578.319038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.319038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.004023 (E_RNA) where: Base-Base interactions energy: -419.959 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.004 local terms energy: -159.040906 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -50.947 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: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -577.398486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.398486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.551220 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.009 local terms energy: -161.510239 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -561.407075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.407075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.573758 (E_RNA) where: Base-Base interactions energy: -405.668 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.156 local terms energy: -155.749668 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -551.881630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.881630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.089447 (E_RNA) where: Base-Base interactions energy: -397.402 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.002 local terms energy: -154.685965 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -540.562742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.562742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.932941 (E_RNA) where: Base-Base interactions energy: -395.579 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.055 local terms energy: -145.436699 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -540.816807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.816807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.307262 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -147.938 Base-Backbone interact. energy: -0.002 local terms energy: -151.429289 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.490 (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: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -541.505488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.505488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.004254 (E_RNA) where: Base-Base interactions energy: -394.879 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.002 local terms energy: -147.123221 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -508.705068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.705068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.957281 (E_RNA) where: Base-Base interactions energy: -373.492 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.047 local terms energy: -135.418762 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -44.449 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: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -448.710097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.710097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.620177 (E_RNA) where: Base-Base interactions energy: -324.189 where: short stacking energy: -122.236 Base-Backbone interact. energy: 1.520 local terms energy: -126.950358 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -576.964520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.964520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.024178 (E_RNA) where: Base-Base interactions energy: -414.121 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.000 local terms energy: -164.662462 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -569.986656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.986656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.134147 (E_RNA) where: Base-Base interactions energy: -411.159 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.003 local terms energy: -158.972458 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -575.426435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.426435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.700888 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.009 local terms energy: -155.875629 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -561.572033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.658462 (E_RNA) where: Base-Base interactions energy: -401.923 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.245 local terms energy: -159.490839 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -46.866 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: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -538.058859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.058859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.551983 (E_RNA) where: Base-Base interactions energy: -392.242 where: short stacking energy: -152.370 Base-Backbone interact. energy: -0.007 local terms energy: -146.302410 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -41.691 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: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -551.177361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.177361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.426275 (E_RNA) where: Base-Base interactions energy: -395.750 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.005 local terms energy: -155.671373 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -533.400139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.400139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.584238 (E_RNA) where: Base-Base interactions energy: -390.382 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.434 local terms energy: -142.769218 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -520.512764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.512764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.131765 (E_RNA) where: Base-Base interactions energy: -380.311 where: short stacking energy: -145.148 Base-Backbone interact. energy: -0.111 local terms energy: -140.709976 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -47.611 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -516.214123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.214123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.618300 (E_RNA) where: Base-Base interactions energy: -378.259 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.003 local terms energy: -138.356408 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -44.767 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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -449.422505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.422505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.163943 (E_RNA) where: Base-Base interactions energy: -349.891 where: short stacking energy: -122.215 Base-Backbone interact. energy: 1.967 local terms energy: -102.239981 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -577.044083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.044083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.271401 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -162.483 Base-Backbone interact. energy: -1.502 local terms energy: -166.208451 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -574.985749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.985749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.155376 (E_RNA) where: Base-Base interactions energy: -416.646 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.260 local terms energy: -158.925266 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -567.825449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.825449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.140611 (E_RNA) where: Base-Base interactions energy: -406.003 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.025 local terms energy: -162.112630 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.100 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -551.245760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.245760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.598413 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.012 local terms energy: -149.593918 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -550.458690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.458690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.776642 (E_RNA) where: Base-Base interactions energy: -397.188 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.081 local terms energy: -153.507022 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -45.474 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: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -540.332333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.332333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.453444 (E_RNA) where: Base-Base interactions energy: -397.954 where: short stacking energy: -149.580 Base-Backbone interact. energy: -0.322 local terms energy: -142.178167 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -523.235549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.235549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.515975 (E_RNA) where: Base-Base interactions energy: -383.843 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.007 local terms energy: -139.665586 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -529.141299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.141299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.389766 (E_RNA) where: Base-Base interactions energy: -388.643 where: short stacking energy: -149.060 Base-Backbone interact. energy: -0.007 local terms energy: -140.739160 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -47.700 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: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -503.117866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.117866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.070425 (E_RNA) where: Base-Base interactions energy: -364.336 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.250 local terms energy: -139.485323 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -39.298 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: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -449.186626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.186626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.285944 (E_RNA) where: Base-Base interactions energy: -342.161 where: short stacking energy: -126.824 Base-Backbone interact. energy: -0.970 local terms energy: -108.155679 where: bonds (distance) C4'-P energy: -6.030 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -571.983283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.983283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.362230 (E_RNA) where: Base-Base interactions energy: -413.847 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.291 local terms energy: -158.414512 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -578.129155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.129155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321348 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.043 local terms energy: -158.392659 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -48.607 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: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -580.573414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.573414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.993375 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.031 local terms energy: -165.030090 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -557.829669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.829669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.684700 (E_RNA) where: Base-Base interactions energy: -408.929 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.411 local terms energy: -149.344957 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -45.414 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: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -550.279984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.279984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.471881 (E_RNA) where: Base-Base interactions energy: -400.801 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.587 local terms energy: -149.083739 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -47.928 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: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -529.261245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.261245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.611786 (E_RNA) where: Base-Base interactions energy: -375.927 where: short stacking energy: -140.302 Base-Backbone interact. energy: -0.008 local terms energy: -153.677185 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -546.528144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.528144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820704 (E_RNA) where: Base-Base interactions energy: -396.356 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.002 local terms energy: -151.218066 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -507.167884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.167884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.620205 (E_RNA) where: Base-Base interactions energy: -375.001 where: short stacking energy: -146.662 Base-Backbone interact. energy: -0.104 local terms energy: -132.515656 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -43.180 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: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -523.291177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.291177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.113727 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.204 local terms energy: -138.977506 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -44.927 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: 329 Temperature: 1.350000 Total energy: -451.924469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.924469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.938940 (E_RNA) where: Base-Base interactions energy: -339.032 where: short stacking energy: -127.404 Base-Backbone interact. energy: 3.007 local terms energy: -117.913905 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -586.713704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.713704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.809369 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.001 local terms energy: -164.796091 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -568.790616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.790616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.252499 (E_RNA) where: Base-Base interactions energy: -402.583 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.244 local terms energy: -166.426048 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -556.975836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.975836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.494971 (E_RNA) where: Base-Base interactions energy: -411.787 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.004 local terms energy: -145.703625 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -47.374 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: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -552.807054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.807054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.220739 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.493 local terms energy: -150.358789 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -547.840992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.840992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.052632 (E_RNA) where: Base-Base interactions energy: -397.280 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.013 local terms energy: -151.393319 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -534.601305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.601305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.984429 (E_RNA) where: Base-Base interactions energy: -385.271 where: short stacking energy: -152.709 Base-Backbone interact. energy: -0.441 local terms energy: -149.272686 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -44.454 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: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -532.410616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.410616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.501141 (E_RNA) where: Base-Base interactions energy: -385.861 where: short stacking energy: -148.456 Base-Backbone interact. energy: -0.002 local terms energy: -146.638865 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -45.910 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: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -524.818645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.818645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.243907 (E_RNA) where: Base-Base interactions energy: -376.521 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.290 local terms energy: -148.432550 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -453.694521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.694521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.459215 (E_RNA) where: Base-Base interactions energy: -331.769 where: short stacking energy: -125.897 Base-Backbone interact. energy: 2.181 local terms energy: -126.872142 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -507.108169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.108169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.095121 (E_RNA) where: Base-Base interactions energy: -370.212 where: short stacking energy: -147.973 Base-Backbone interact. energy: -0.112 local terms energy: -138.392876 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -579.812146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.812146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.863996 (E_RNA) where: Base-Base interactions energy: -415.950 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.004 local terms energy: -165.213164 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -566.033358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.033358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.444175 (E_RNA) where: Base-Base interactions energy: -409.901 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.003 local terms energy: -156.653415 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -568.431915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.431915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.659357 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.063 local terms energy: -158.114205 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -559.036242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.036242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.190120 (E_RNA) where: Base-Base interactions energy: -404.611 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.003 local terms energy: -154.576263 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -45.629 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: 331 Temperature: 1.100000 Total energy: -541.301662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.301662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.918343 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -160.256 Base-Backbone interact. energy: 0.435 local terms energy: -145.553006 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -547.929210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.929210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.265733 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.975 local terms energy: -141.095688 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -529.921551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.921551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.557770 (E_RNA) where: Base-Base interactions energy: -392.037 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.722 local terms energy: -137.799115 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -43.020 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: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -488.990030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.990030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.553099 (E_RNA) where: Base-Base interactions energy: -361.781 where: short stacking energy: -146.487 Base-Backbone interact. energy: -0.031 local terms energy: -128.741846 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -445.145403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.145403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.214834 (E_RNA) where: Base-Base interactions energy: -330.304 where: short stacking energy: -124.831 Base-Backbone interact. energy: -1.024 local terms energy: -116.051913 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -526.625311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.625311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.190594 (E_RNA) where: Base-Base interactions energy: -379.480 where: short stacking energy: -150.097 Base-Backbone interact. energy: -0.007 local terms energy: -148.224133 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -575.281600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.281600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.379857 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -168.306 Base-Backbone interact. energy: 0.353 local terms energy: -159.621890 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -576.620774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.620774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132874 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.361 local terms energy: -166.725378 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -565.646680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.646680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810605 (E_RNA) where: Base-Base interactions energy: -415.194 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.002 local terms energy: -150.762994 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -563.545363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.545363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.849505 (E_RNA) where: Base-Base interactions energy: -415.716 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.037 local terms energy: -148.164726 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -551.491347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.491347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.102164 (E_RNA) where: Base-Base interactions energy: -398.500 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.000 local terms energy: -153.601767 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -525.226614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.226614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.288595 (E_RNA) where: Base-Base interactions energy: -380.833 where: short stacking energy: -147.360 Base-Backbone interact. energy: -0.045 local terms energy: -145.037169 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -530.462985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.462985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.620473 (E_RNA) where: Base-Base interactions energy: -396.161 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.003 local terms energy: -134.457115 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -43.064 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: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -515.836725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.836725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.258420 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.046 local terms energy: -138.029856 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -44.292 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -526.402685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.402685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.689158 (E_RNA) where: Base-Base interactions energy: -386.915 where: short stacking energy: -147.086 Base-Backbone interact. energy: -0.437 local terms energy: -139.336711 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -45.004 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: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -454.281363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.281363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.707080 (E_RNA) where: Base-Base interactions energy: -330.840 where: short stacking energy: -126.692 Base-Backbone interact. energy: -0.128 local terms energy: -124.739204 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -573.052400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.052400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.375846 (E_RNA) where: Base-Base interactions energy: -417.955 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.032 local terms energy: -155.450671 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -573.164608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.164608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.316871 (E_RNA) where: Base-Base interactions energy: -412.547 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.006 local terms energy: -160.763834 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -567.413768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.413768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.527851 (E_RNA) where: Base-Base interactions energy: -415.165 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.047 local terms energy: -152.316177 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -48.176 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: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -563.333519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.333519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.494410 (E_RNA) where: Base-Base interactions energy: -409.106 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.001 local terms energy: -154.387485 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -44.945 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: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -551.867412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.867412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022806 (E_RNA) where: Base-Base interactions energy: -403.058 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.039 local terms energy: -149.754767 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -528.990463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.990463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.223393 (E_RNA) where: Base-Base interactions energy: -383.753 where: short stacking energy: -151.603 Base-Backbone interact. energy: -0.040 local terms energy: -145.429907 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -45.313 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: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -537.490726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.490726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.683165 (E_RNA) where: Base-Base interactions energy: -397.827 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.005 local terms energy: -140.499581 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -527.928308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.928308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.025263 (E_RNA) where: Base-Base interactions energy: -392.642 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.265 local terms energy: -136.341365 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -512.333294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.333294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.710924 (E_RNA) where: Base-Base interactions energy: -365.652 where: short stacking energy: -145.065 Base-Backbone interact. energy: -0.623 local terms energy: -146.435546 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -46.628 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: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -437.653112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.653112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.184208 (E_RNA) where: Base-Base interactions energy: -341.100 where: short stacking energy: -129.753 Base-Backbone interact. energy: 0.437 local terms energy: -97.520513 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -30.588 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: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -582.682753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.719597 (E_RNA) where: Base-Base interactions energy: -416.749 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.042 local terms energy: -165.928697 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -48.351 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: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -574.944713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.944713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.719075 (E_RNA) where: Base-Base interactions energy: -414.733 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.002 local terms energy: -160.984386 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -573.611789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.611789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.946441 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.001 local terms energy: -162.360976 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -559.608097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.608097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.726173 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.013 local terms energy: -153.234769 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -558.047290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.047290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.259689 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -160.276 Base-Backbone interact. energy: 3.992 local terms energy: -157.682483 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -44.380 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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -543.490444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.490444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.472020 (E_RNA) where: Base-Base interactions energy: -392.639 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.040 local terms energy: -151.793005 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -544.990788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.990788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.754905 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -152.544 Base-Backbone interact. energy: -0.003 local terms energy: -154.319979 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -47.367 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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -511.778987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.778987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.136238 (E_RNA) where: Base-Base interactions energy: -369.700 where: short stacking energy: -143.937 Base-Backbone interact. energy: -0.021 local terms energy: -142.476435 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -504.167817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.167817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.833326 (E_RNA) where: Base-Base interactions energy: -370.282 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.469 local terms energy: -134.082378 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -42.630 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: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -454.162856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.162856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.705635 (E_RNA) where: Base-Base interactions energy: -342.430 where: short stacking energy: -124.645 Base-Backbone interact. energy: 3.707 local terms energy: -115.981827 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -30.732 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: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -583.832511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.832511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.181184 (E_RNA) where: Base-Base interactions energy: -418.799 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.001 local terms energy: -165.381261 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.547 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: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -575.780713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.780713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.239871 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.001 local terms energy: -158.028014 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -49.220 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: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -569.093537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.093537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.216799 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.000 local terms energy: -160.618495 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -48.030 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: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -560.572477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.572477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.004288 (E_RNA) where: Base-Base interactions energy: -400.970 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.125 local terms energy: -159.908983 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -48.688 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: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -558.637220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.637220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.910099 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.999 local terms energy: -160.906970 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -540.415719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.415719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.825633 (E_RNA) where: Base-Base interactions energy: -387.537 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.004 local terms energy: -153.284552 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -529.767190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.767190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.117295 (E_RNA) where: Base-Base interactions energy: -389.521 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.008 local terms energy: -141.209895 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -507.777095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.777095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.932636 (E_RNA) where: Base-Base interactions energy: -382.827 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.003 local terms energy: -126.071678 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -502.380096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.380096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.486385 (E_RNA) where: Base-Base interactions energy: -365.842 where: short stacking energy: -139.664 Base-Backbone interact. energy: 2.135 local terms energy: -139.358499 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -450.490737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.490737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.485952 (E_RNA) where: Base-Base interactions energy: -329.995 where: short stacking energy: -127.074 Base-Backbone interact. energy: 4.753 local terms energy: -126.558255 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -577.930178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.930178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.078317 (E_RNA) where: Base-Base interactions energy: -418.561 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.001 local terms energy: -161.133316 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -582.903741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.903741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.118139 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.044 local terms energy: -159.524569 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -579.848345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.848345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.117133 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.001 local terms energy: -162.719120 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -560.373926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.373926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.788057 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.015 local terms energy: -153.621057 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -540.467030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.467030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.513756 (E_RNA) where: Base-Base interactions energy: -401.255 where: short stacking energy: -151.598 Base-Backbone interact. energy: -0.184 local terms energy: -139.074490 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -547.374195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.374195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.615504 (E_RNA) where: Base-Base interactions energy: -397.349 where: short stacking energy: -154.583 Base-Backbone interact. energy: 0.020 local terms energy: -150.287298 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -538.020626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.020626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.734897 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.009 local terms energy: -139.974693 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -529.794700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.794700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.771158 (E_RNA) where: Base-Base interactions energy: -385.336 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.576 local terms energy: -144.859167 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -534.251246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.251246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685185 (E_RNA) where: Base-Base interactions energy: -385.239 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.003 local terms energy: -149.443222 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -464.151552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.151552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.118949 (E_RNA) where: Base-Base interactions energy: -343.736 where: short stacking energy: -127.801 Base-Backbone interact. energy: -0.032 local terms energy: -121.350581 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -578.857841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.857841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.015040 (E_RNA) where: Base-Base interactions energy: -417.997 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.001 local terms energy: -161.017311 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -48.563 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: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -580.072097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.072097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.318900 (E_RNA) where: Base-Base interactions energy: -424.265 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.001 local terms energy: -156.158588 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -567.479049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.479049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.047614 (E_RNA) where: Base-Base interactions energy: -415.033 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.011 local terms energy: -153.004529 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -561.682663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.682663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.231454 (E_RNA) where: Base-Base interactions energy: -406.124 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.001 local terms energy: -156.106000 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -49.863 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: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -553.380732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.380732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.682139 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.288 local terms energy: -146.264191 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -45.976 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: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -539.088236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.088236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.361630 (E_RNA) where: Base-Base interactions energy: -393.563 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.243 local terms energy: -145.662595 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -534.986683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.986683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.727940 (E_RNA) where: Base-Base interactions energy: -380.432 where: short stacking energy: -142.089 Base-Backbone interact. energy: -0.005 local terms energy: -158.540586 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -527.033643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.033643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.469186 (E_RNA) where: Base-Base interactions energy: -377.937 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.003 local terms energy: -149.529471 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -47.085 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: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -528.617982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.617982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.198142 (E_RNA) where: Base-Base interactions energy: -388.846 where: short stacking energy: -152.773 Base-Backbone interact. energy: -0.095 local terms energy: -140.257450 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -46.397 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: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -443.506419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.506419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.659906 (E_RNA) where: Base-Base interactions energy: -320.719 where: short stacking energy: -122.471 Base-Backbone interact. energy: -1.514 local terms energy: -123.470470 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -584.433211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.433211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.622907 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.041 local terms energy: -161.142356 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -575.697213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.697213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.067192 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.002 local terms energy: -156.589538 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -49.443 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: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -553.703345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.703345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.126718 (E_RNA) where: Base-Base interactions energy: -395.268 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.011 local terms energy: -160.008822 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -555.191635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.191635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.553218 (E_RNA) where: Base-Base interactions energy: -401.416 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.012 local terms energy: -154.125323 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.824 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: 338 Temperature: 1.100000 Total energy: -546.607865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.607865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.982214 (E_RNA) where: Base-Base interactions energy: -389.048 where: short stacking energy: -145.966 Base-Backbone interact. energy: -0.143 local terms energy: -157.790990 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -540.154778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.646817 (E_RNA) where: Base-Base interactions energy: -393.869 where: short stacking energy: -152.245 Base-Backbone interact. energy: -0.465 local terms energy: -150.221669 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.908 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -542.682306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.682306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.936470 (E_RNA) where: Base-Base interactions energy: -398.294 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.426 local terms energy: -144.217051 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -529.609180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.609180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.956702 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.140 local terms energy: -138.872538 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -518.072111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.072111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.235539 (E_RNA) where: Base-Base interactions energy: -405.587 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.007 local terms energy: -115.742138 where: bonds (distance) C4'-P energy: -5.622 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -443.681967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.681967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.006018 (E_RNA) where: Base-Base interactions energy: -321.336 where: short stacking energy: -122.695 Base-Backbone interact. energy: 1.166 local terms energy: -124.836144 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -587.124617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.181917 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.001 local terms energy: -162.147504 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -576.716347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.716347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.939064 (E_RNA) where: Base-Base interactions energy: -413.424 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.003 local terms energy: -164.635700 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -572.013463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.013463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.400226 (E_RNA) where: Base-Base interactions energy: -403.581 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.006 local terms energy: -169.166097 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -561.753061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.753061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.912578 (E_RNA) where: Base-Base interactions energy: -402.316 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.003 local terms energy: -161.504309 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -555.313693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.313693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.512998 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.003 local terms energy: -148.811918 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -549.719843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.719843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.729801 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.060 local terms energy: -152.846713 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 1.010 (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: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -533.051377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.051377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.601468 (E_RNA) where: Base-Base interactions energy: -387.631 where: short stacking energy: -150.643 Base-Backbone interact. energy: -0.091 local terms energy: -145.945633 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -545.010821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.010821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.254003 (E_RNA) where: Base-Base interactions energy: -398.023 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.005 local terms energy: -147.226080 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -509.606991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.606991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.956933 (E_RNA) where: Base-Base interactions energy: -384.361 where: short stacking energy: -141.173 Base-Backbone interact. energy: -0.076 local terms energy: -125.562764 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -453.233218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.233218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.150384 (E_RNA) where: Base-Base interactions energy: -344.566 where: short stacking energy: -124.893 Base-Backbone interact. energy: -0.136 local terms energy: -109.988598 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -581.096277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.096277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.164208 (E_RNA) where: Base-Base interactions energy: -411.768 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.000 local terms energy: -169.395418 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -50.258 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -577.258506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.258506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.661692 (E_RNA) where: Base-Base interactions energy: -415.502 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.013 local terms energy: -162.485105 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -573.670820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.670820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.939378 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.051 local terms energy: -156.032420 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -562.012881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.012881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.253355 (E_RNA) where: Base-Base interactions energy: -409.304 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.001 local terms energy: -152.948642 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -47.350 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: 340 Temperature: 1.100000 Total energy: -557.411245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.411245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.718952 (E_RNA) where: Base-Base interactions energy: -407.750 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.290 local terms energy: -149.679196 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -538.674965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.674965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.155431 (E_RNA) where: Base-Base interactions energy: -387.608 where: short stacking energy: -149.597 Base-Backbone interact. energy: -0.045 local terms energy: -151.501877 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -538.867960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.867960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.072492 (E_RNA) where: Base-Base interactions energy: -387.832 where: short stacking energy: -153.334 Base-Backbone interact. energy: -0.009 local terms energy: -151.231594 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -43.876 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: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -531.222396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.222396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.739481 (E_RNA) where: Base-Base interactions energy: -382.288 where: short stacking energy: -147.049 Base-Backbone interact. energy: 0.009 local terms energy: -149.460417 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -48.019 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: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -477.847359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.847359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.158234 (E_RNA) where: Base-Base interactions energy: -354.909 where: short stacking energy: -132.077 Base-Backbone interact. energy: -0.404 local terms energy: -124.113750 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -518.019844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.019844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.334072 (E_RNA) where: Base-Base interactions energy: -377.550 where: short stacking energy: -146.009 Base-Backbone interact. energy: -0.280 local terms energy: -140.504244 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -46.430 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: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -579.269739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.269739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.283376 (E_RNA) where: Base-Base interactions energy: -420.234 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.281 local terms energy: -158.769033 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -49.601 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: 341 Temperature: 0.950000 Total energy: -572.438483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.438483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583751 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.015 local terms energy: -159.049083 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -565.930435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.930435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.262555 (E_RNA) where: Base-Base interactions energy: -409.220 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.003 local terms energy: -157.846180 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -552.403343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.403343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.614303 (E_RNA) where: Base-Base interactions energy: -408.257 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.282 local terms energy: -144.076029 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -46.670 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -546.580944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.580944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.756530 (E_RNA) where: Base-Base interactions energy: -391.559 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.029 local terms energy: -155.168380 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -541.144352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.144352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.881877 (E_RNA) where: Base-Base interactions energy: -395.435 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.076 local terms energy: -147.204141 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -527.742425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.742425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.159503 (E_RNA) where: Base-Base interactions energy: -389.319 where: short stacking energy: -149.795 Base-Backbone interact. energy: -0.002 local terms energy: -139.345905 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -492.884433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.884433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.894238 (E_RNA) where: Base-Base interactions energy: -363.096 where: short stacking energy: -129.463 Base-Backbone interact. energy: 1.032 local terms energy: -131.829649 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -516.171921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.171921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.589619 (E_RNA) where: Base-Base interactions energy: -383.428 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.579 local terms energy: -132.582884 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -44.939 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: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -516.832631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.832631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.455515 (E_RNA) where: Base-Base interactions energy: -385.156 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.601 local terms energy: -132.155739 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -576.673948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.673948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.883030 (E_RNA) where: Base-Base interactions energy: -413.884 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.006 local terms energy: -162.992631 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -562.672037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.672037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.896940 (E_RNA) where: Base-Base interactions energy: -410.815 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.353 local terms energy: -151.728342 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -47.378 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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -564.142116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.142116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.779822 (E_RNA) where: Base-Base interactions energy: -403.070 where: short stacking energy: -153.760 Base-Backbone interact. energy: 2.121 local terms energy: -163.830124 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -566.840285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.840285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.978043 (E_RNA) where: Base-Base interactions energy: -404.261 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.512 local terms energy: -162.205040 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -571.440837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.440837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.762175 (E_RNA) where: Base-Base interactions energy: -410.050 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.024 local terms energy: -161.713909 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -545.397920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.397920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.620866 (E_RNA) where: Base-Base interactions energy: -399.632 where: short stacking energy: -150.481 Base-Backbone interact. energy: -0.291 local terms energy: -145.697378 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -493.267940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.267940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.016860 (E_RNA) where: Base-Base interactions energy: -373.101 where: short stacking energy: -132.587 Base-Backbone interact. energy: 0.978 local terms energy: -121.893594 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -528.251082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.251082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.453157 (E_RNA) where: Base-Base interactions energy: -380.866 where: short stacking energy: -152.223 Base-Backbone interact. energy: -0.002 local terms energy: -148.288825 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -536.356328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.356328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.428420 (E_RNA) where: Base-Base interactions energy: -392.262 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.623 local terms energy: -143.543437 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -45.908 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: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -509.964415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.964415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.200302 (E_RNA) where: Base-Base interactions energy: -374.622 where: short stacking energy: -141.926 Base-Backbone interact. energy: -0.085 local terms energy: -136.472947 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -587.354072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.354072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.590680 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.289 local terms energy: -167.556982 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -565.739007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.739007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.847711 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.007 local terms energy: -160.326663 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -562.810971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.810971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.241803 (E_RNA) where: Base-Base interactions energy: -416.644 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.158 local terms energy: -146.509339 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -553.053930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.053930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.251026 (E_RNA) where: Base-Base interactions energy: -402.675 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.021 local terms energy: -150.554780 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -551.214321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.214321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.354577 (E_RNA) where: Base-Base interactions energy: -395.576 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.018 local terms energy: -155.760246 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -539.893213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.893213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.425795 (E_RNA) where: Base-Base interactions energy: -395.248 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.015 local terms energy: -145.162606 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -46.991 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: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -508.105296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.105296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.880736 (E_RNA) where: Base-Base interactions energy: -362.119 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.473 local terms energy: -146.289218 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -524.568059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.568059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.558256 (E_RNA) where: Base-Base interactions energy: -389.679 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.050 local terms energy: -135.830009 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -523.535285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.535285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.781871 (E_RNA) where: Base-Base interactions energy: -380.825 where: short stacking energy: -141.826 Base-Backbone interact. energy: 0.056 local terms energy: -143.013222 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -509.111080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.111080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.313633 (E_RNA) where: Base-Base interactions energy: -380.927 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.034 local terms energy: -128.352831 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -41.401 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: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -579.821831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.821831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.018943 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.011 local terms energy: -160.780616 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -567.211680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.211680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.236240 (E_RNA) where: Base-Base interactions energy: -414.010 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.014 local terms energy: -153.212287 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -575.502090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.502090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.838124 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.002 local terms energy: -167.241107 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -49.879 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -557.952669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.952669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.494953 (E_RNA) where: Base-Base interactions energy: -401.266 where: short stacking energy: -158.772 Base-Backbone interact. energy: 0.372 local terms energy: -158.175050 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -551.420991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.420991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.905720 (E_RNA) where: Base-Base interactions energy: -403.939 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.015 local terms energy: -147.952033 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -45.625 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -537.863169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.863169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.074328 (E_RNA) where: Base-Base interactions energy: -390.661 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.022 local terms energy: -147.391039 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -529.570979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.570979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.776719 (E_RNA) where: Base-Base interactions energy: -385.770 where: short stacking energy: -149.224 Base-Backbone interact. energy: -1.016 local terms energy: -142.990293 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -41.903 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: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -495.325818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.325818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.676968 (E_RNA) where: Base-Base interactions energy: -371.672 where: short stacking energy: -143.819 Base-Backbone interact. energy: -0.411 local terms energy: -124.594590 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -529.763561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.763561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.272840 (E_RNA) where: Base-Base interactions energy: -389.226 where: short stacking energy: -150.971 Base-Backbone interact. energy: -0.003 local terms energy: -141.044225 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -514.344603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.344603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.609452 (E_RNA) where: Base-Base interactions energy: -381.317 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.576 local terms energy: -132.991771 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -585.243919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.585163 (E_RNA) where: Base-Base interactions energy: -420.272 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.008 local terms energy: -165.304591 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -47.390 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -576.221529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.221529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.495483 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.002 local terms energy: -157.700267 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -574.768100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.768100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.053913 (E_RNA) where: Base-Base interactions energy: -411.074 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.156 local terms energy: -163.824110 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -46.092 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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -553.395315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.395315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.845338 (E_RNA) where: Base-Base interactions energy: -396.739 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.157 local terms energy: -156.950192 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -47.935 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: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -557.028517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.028517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.949638 (E_RNA) where: Base-Base interactions energy: -393.051 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.053 local terms energy: -164.846280 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -537.729964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.729964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.507154 (E_RNA) where: Base-Base interactions energy: -386.203 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.157 local terms energy: -152.147150 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -521.547514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.547514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.815890 (E_RNA) where: Base-Base interactions energy: -372.354 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.189 local terms energy: -150.272613 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 1.268 (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: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -538.306138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.306138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.575183 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -151.886 Base-Backbone interact. energy: -0.518 local terms energy: -150.117412 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -47.879 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: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -485.399465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.399465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.285150 (E_RNA) where: Base-Base interactions energy: -361.462 where: short stacking energy: -134.511 Base-Backbone interact. energy: 2.709 local terms energy: -127.532019 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -518.181486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.181486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.621355 (E_RNA) where: Base-Base interactions energy: -378.852 where: short stacking energy: -149.050 Base-Backbone interact. energy: -0.217 local terms energy: -139.552694 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -44.439 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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -574.712873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.712873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.894317 (E_RNA) where: Base-Base interactions energy: -414.489 where: short stacking energy: -158.380 Base-Backbone interact. energy: 0.033 local terms energy: -160.438602 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -574.065193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.289132 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.095 local terms energy: -161.477641 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -569.275721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.275721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.335714 (E_RNA) where: Base-Base interactions energy: -415.495 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.008 local terms energy: -153.832694 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -48.101 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: 346 Temperature: 1.050000 Total energy: -553.703731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.703731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.866653 (E_RNA) where: Base-Base interactions energy: -395.256 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.042 local terms energy: -158.568607 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -562.755516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.755516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.897257 (E_RNA) where: Base-Base interactions energy: -403.969 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.009 local terms energy: -158.919149 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.147 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: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -552.135575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.135575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.357299 (E_RNA) where: Base-Base interactions energy: -391.930 where: short stacking energy: -151.070 Base-Backbone interact. energy: -0.009 local terms energy: -160.418476 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -536.444958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.444958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.619808 (E_RNA) where: Base-Base interactions energy: -389.808 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.005 local terms energy: -147.277396 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.175 (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: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -529.722283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.722283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160638 (E_RNA) where: Base-Base interactions energy: -391.654 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.042 local terms energy: -138.464651 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -42.487 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: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -516.795784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.795784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.300158 (E_RNA) where: Base-Base interactions energy: -369.447 where: short stacking energy: -141.610 Base-Backbone interact. energy: -0.103 local terms energy: -147.750608 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -45.735 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -478.681602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.681602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.536224 (E_RNA) where: Base-Base interactions energy: -353.866 where: short stacking energy: -132.485 Base-Backbone interact. energy: -0.325 local terms energy: -125.345146 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -40.548 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: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -570.545257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.545257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.857002 (E_RNA) where: Base-Base interactions energy: -411.445 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.086 local terms energy: -159.326342 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -591.088068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.088068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.169417 (E_RNA) where: Base-Base interactions energy: -424.137 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.148 local terms energy: -166.884635 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -568.372090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.372090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772290 (E_RNA) where: Base-Base interactions energy: -422.963 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.177 local terms energy: -145.631956 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -50.315 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: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -550.937938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.937938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.686660 (E_RNA) where: Base-Base interactions energy: -401.365 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.008 local terms energy: -150.314576 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -556.575658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.575658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.802541 (E_RNA) where: Base-Base interactions energy: -395.748 where: short stacking energy: -148.309 Base-Backbone interact. energy: 0.159 local terms energy: -161.213633 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -534.948757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.948757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.729927 (E_RNA) where: Base-Base interactions energy: -394.069 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.072 local terms energy: -141.588562 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -534.782633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.782633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.263328 (E_RNA) where: Base-Base interactions energy: -394.866 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.005 local terms energy: -141.221426 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.481 (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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -510.360960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.360960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.496346 (E_RNA) where: Base-Base interactions energy: -381.175 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.114 local terms energy: -129.207922 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -40.552 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: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -515.020120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.020120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.805278 (E_RNA) where: Base-Base interactions energy: -380.719 where: short stacking energy: -149.820 Base-Backbone interact. energy: -0.398 local terms energy: -134.687444 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -472.087528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.087528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.234242 (E_RNA) where: Base-Base interactions energy: -342.350 where: short stacking energy: -126.794 Base-Backbone interact. energy: 3.183 local terms energy: -134.067099 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -590.511620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.511620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.594255 (E_RNA) where: Base-Base interactions energy: -420.323 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.127 local terms energy: -172.099196 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -558.334085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.334085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.405075 (E_RNA) where: Base-Base interactions energy: -403.664 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.255 local terms energy: -154.485520 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -46.689 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: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -562.333752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.333752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.628903 (E_RNA) where: Base-Base interactions energy: -405.157 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.023 local terms energy: -157.449487 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -46.276 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: 348 Temperature: 1.050000 Total energy: -558.565657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.565657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.102722 (E_RNA) where: Base-Base interactions energy: -401.558 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.157 local terms energy: -157.387819 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -47.205 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -530.453487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.453487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.743225 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.004 local terms energy: -135.138927 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -46.302 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: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -549.855313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.855313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.263847 (E_RNA) where: Base-Base interactions energy: -392.120 where: short stacking energy: -149.948 Base-Backbone interact. energy: 0.344 local terms energy: -158.487880 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -544.347087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.347087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.629123 (E_RNA) where: Base-Base interactions energy: -393.158 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.001 local terms energy: -151.470039 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -516.341427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.341427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.804409 (E_RNA) where: Base-Base interactions energy: -373.628 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.018 local terms energy: -143.158310 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -468.985793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.985793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.067671 (E_RNA) where: Base-Base interactions energy: -343.978 where: short stacking energy: -125.388 Base-Backbone interact. energy: -0.156 local terms energy: -125.933495 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -531.565280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.565280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.087184 (E_RNA) where: Base-Base interactions energy: -380.271 where: short stacking energy: -143.151 Base-Backbone interact. energy: -0.007 local terms energy: -152.403120 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -593.652375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.652375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928849 (E_RNA) where: Base-Base interactions energy: -420.691 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.012 local terms energy: -173.226253 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -50.004 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -581.499010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.628234 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -167.020 Base-Backbone interact. energy: 0.281 local terms energy: -161.658972 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -554.403113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.403113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.686008 (E_RNA) where: Base-Base interactions energy: -397.683 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.141 local terms energy: -156.862228 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -538.659683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.659683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.947775 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.356 local terms energy: -143.629715 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -544.181268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.181268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.674829 (E_RNA) where: Base-Base interactions energy: -386.560 where: short stacking energy: -148.172 Base-Backbone interact. energy: -0.207 local terms energy: -157.908139 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -44.103 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: 349 Temperature: 1.150000 Total energy: -544.956569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.956569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.059076 (E_RNA) where: Base-Base interactions energy: -396.664 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.012 local terms energy: -148.746683 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -562.055882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.055882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.228299 (E_RNA) where: Base-Base interactions energy: -403.807 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.001 local terms energy: -158.420242 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -47.767 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: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -522.311825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.311825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.038160 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.004 local terms energy: -129.446716 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -467.694265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.694265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.026114 (E_RNA) where: Base-Base interactions energy: -350.150 where: short stacking energy: -126.170 Base-Backbone interact. energy: 2.132 local terms energy: -120.008094 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -34.226 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: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -511.796464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.796464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.234450 (E_RNA) where: Base-Base interactions energy: -375.860 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.001 local terms energy: -136.373182 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -45.103 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: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -577.542518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.542518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.666227 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.239 local terms energy: -164.728065 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -47.166 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: 350 Temperature: 0.950000 Total energy: -560.316590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.316590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718381 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.020 local terms energy: -150.068399 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -560.077073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.077073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.191375 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.004 local terms energy: -160.973347 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -49.030 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: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -556.037688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.037688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.322174 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.002 local terms energy: -153.735317 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -554.254595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.254595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.992566 (E_RNA) where: Base-Base interactions energy: -406.947 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.010 local terms energy: -148.035419 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -542.422183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.422183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.765781 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.003 local terms energy: -143.834958 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -527.582204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.582204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.880236 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.246 local terms energy: -124.662445 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -43.739 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -518.604079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.604079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.960469 (E_RNA) where: Base-Base interactions energy: -378.056 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.002 local terms energy: -140.902766 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -523.422218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.422218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.968961 (E_RNA) where: Base-Base interactions energy: -380.076 where: short stacking energy: -144.109 Base-Backbone interact. energy: -1.390 local terms energy: -143.166196 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -465.728288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.728288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.165643 (E_RNA) where: Base-Base interactions energy: -343.291 where: short stacking energy: -122.103 Base-Backbone interact. energy: -0.883 local terms energy: -121.991644 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -33.435 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -579.815976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.815976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.002929 (E_RNA) where: Base-Base interactions energy: -417.393 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.167 local terms energy: -162.443468 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.800 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -566.843094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.843094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.033908 (E_RNA) where: Base-Base interactions energy: -412.201 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.400 local terms energy: -154.432690 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -561.915343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.915343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.105954 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.043 local terms energy: -160.183253 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -566.735474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.735474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886401 (E_RNA) where: Base-Base interactions energy: -404.198 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.001 local terms energy: -162.687626 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -545.748888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.748888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.032793 (E_RNA) where: Base-Base interactions energy: -397.548 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.002 local terms energy: -148.482534 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.078 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: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -543.187459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.187459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.261003 (E_RNA) where: Base-Base interactions energy: -396.100 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.003 local terms energy: -147.157682 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.256 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: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -542.747624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.747624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.228394 (E_RNA) where: Base-Base interactions energy: -394.628 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.012 local terms energy: -148.588592 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -531.534925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.534925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.607511 (E_RNA) where: Base-Base interactions energy: -390.396 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.005 local terms energy: -141.206351 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -524.013214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.013214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.488195 (E_RNA) where: Base-Base interactions energy: -380.025 where: short stacking energy: -144.643 Base-Backbone interact. energy: -0.006 local terms energy: -144.456522 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -44.984 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: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -455.927894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.927894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.775218 (E_RNA) where: Base-Base interactions energy: -323.351 where: short stacking energy: -125.005 Base-Backbone interact. energy: -0.082 local terms energy: -138.137548 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -576.487707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.487707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.826457 (E_RNA) where: Base-Base interactions energy: -418.170 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.009 local terms energy: -158.647356 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -576.986416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.986416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.464456 (E_RNA) where: Base-Base interactions energy: -415.229 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.000 local terms energy: -162.235613 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -564.202925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.202925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.422821 (E_RNA) where: Base-Base interactions energy: -411.228 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.001 local terms energy: -153.193628 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -541.925344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.925344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.263354 (E_RNA) where: Base-Base interactions energy: -399.942 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.523 local terms energy: -141.798084 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -47.734 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: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -552.737987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.737987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.227750 (E_RNA) where: Base-Base interactions energy: -400.511 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.414 local terms energy: -152.302458 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -541.193623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.193623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.484841 (E_RNA) where: Base-Base interactions energy: -399.332 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.003 local terms energy: -142.150211 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -540.398265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.398265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.653642 (E_RNA) where: Base-Base interactions energy: -397.853 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.192 local terms energy: -143.467647 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -533.073938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.073938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.824395 (E_RNA) where: Base-Base interactions energy: -396.471 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.576 local terms energy: -136.790974 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -516.792639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.792639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.632898 (E_RNA) where: Base-Base interactions energy: -390.105 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.015 local terms energy: -127.681931 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -486.194855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.194855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.713632 (E_RNA) where: Base-Base interactions energy: -354.731 where: short stacking energy: -133.376 Base-Backbone interact. energy: -0.621 local terms energy: -131.362335 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -42.223 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: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -583.376810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.376810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.821962 (E_RNA) where: Base-Base interactions energy: -416.061 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.004 local terms energy: -167.756586 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -577.517681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.517681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.830515 (E_RNA) where: Base-Base interactions energy: -414.702 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.002 local terms energy: -163.126064 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -48.406 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: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -567.684729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.684729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.907215 (E_RNA) where: Base-Base interactions energy: -414.656 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.005 local terms energy: -153.246306 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -572.170981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.170981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.429776 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.589 local terms energy: -161.312020 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -50.657 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: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -546.048302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.048302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.211070 (E_RNA) where: Base-Base interactions energy: -394.977 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.026 local terms energy: -151.207452 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -554.280473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.280473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.453359 (E_RNA) where: Base-Base interactions energy: -407.170 where: short stacking energy: -158.566 Base-Backbone interact. energy: 0.755 local terms energy: -148.038985 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -45.969 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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -542.387154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.387154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.474877 (E_RNA) where: Base-Base interactions energy: -399.933 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.601 local terms energy: -141.941133 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -49.287 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: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -534.202552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.202552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.422995 (E_RNA) where: Base-Base interactions energy: -384.397 where: short stacking energy: -146.265 Base-Backbone interact. energy: -0.596 local terms energy: -149.429708 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -42.968 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: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -512.027946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.027946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.273226 (E_RNA) where: Base-Base interactions energy: -388.991 where: short stacking energy: -143.370 Base-Backbone interact. energy: 0.127 local terms energy: -123.572522 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -499.328979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.328979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.854067 (E_RNA) where: Base-Base interactions energy: -369.803 where: short stacking energy: -131.889 Base-Backbone interact. energy: -0.229 local terms energy: -129.822120 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -37.760 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -580.683237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.683237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.936258 (E_RNA) where: Base-Base interactions energy: -412.607 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.592 local terms energy: -167.737288 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -569.986307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.986307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.998391 (E_RNA) where: Base-Base interactions energy: -414.946 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.007 local terms energy: -155.892954 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -567.756664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.756664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.969459 (E_RNA) where: Base-Base interactions energy: -408.705 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.002 local terms energy: -159.262754 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -47.052 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: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -561.473146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.473146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.126259 (E_RNA) where: Base-Base interactions energy: -400.135 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.005 local terms energy: -161.985888 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.722 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: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -563.101693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.101693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.273140 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.001 local terms energy: -162.298264 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.007 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: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -530.783506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.783506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.481295 (E_RNA) where: Base-Base interactions energy: -388.519 where: short stacking energy: -153.846 Base-Backbone interact. energy: -0.627 local terms energy: -142.335343 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -533.100156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.100156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.622507 (E_RNA) where: Base-Base interactions energy: -391.860 where: short stacking energy: -149.411 Base-Backbone interact. energy: -0.499 local terms energy: -141.263094 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -522.321740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.321740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.704686 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.103 local terms energy: -134.703422 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -41.605 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: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -500.803918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.803918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.382323 (E_RNA) where: Base-Base interactions energy: -372.094 where: short stacking energy: -149.291 Base-Backbone interact. energy: -1.326 local terms energy: -127.963065 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -41.302 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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -507.928074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.928074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.144323 (E_RNA) where: Base-Base interactions energy: -365.693 where: short stacking energy: -139.548 Base-Backbone interact. energy: -0.005 local terms energy: -142.446021 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -44.469 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -593.170499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.170499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.334535 (E_RNA) where: Base-Base interactions energy: -426.273 where: short stacking energy: -168.795 Base-Backbone interact. energy: 0.144 local terms energy: -167.205999 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -568.081369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.081369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.220816 (E_RNA) where: Base-Base interactions energy: -413.162 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.001 local terms energy: -155.058528 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -555.436938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.436938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.715102 (E_RNA) where: Base-Base interactions energy: -397.622 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.286 local terms energy: -157.806433 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -45.629 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: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -560.798251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.798251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.338245 (E_RNA) where: Base-Base interactions energy: -403.546 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.325 local terms energy: -157.827442 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -550.099235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.099235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.279243 (E_RNA) where: Base-Base interactions energy: -409.870 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.001 local terms energy: -140.407998 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -550.881851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.881851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.260913 (E_RNA) where: Base-Base interactions energy: -399.024 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.000 local terms energy: -152.236564 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -48.610 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: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -518.586028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.586028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.686654 (E_RNA) where: Base-Base interactions energy: -391.810 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.073 local terms energy: -128.220700 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -519.880487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.880487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.542787 (E_RNA) where: Base-Base interactions energy: -377.971 where: short stacking energy: -141.562 Base-Backbone interact. energy: -0.172 local terms energy: -142.399394 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -43.224 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: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -496.563609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.563609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.868476 (E_RNA) where: Base-Base interactions energy: -367.565 where: short stacking energy: -145.100 Base-Backbone interact. energy: -0.010 local terms energy: -129.293814 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -503.243870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.243870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.251725 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.004 local terms energy: -128.102717 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -584.077449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.077449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.358345 (E_RNA) where: Base-Base interactions energy: -418.169 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.489 local terms energy: -165.699923 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -49.651 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: 356 Temperature: 0.950000 Total energy: -590.415066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.415066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612370 (E_RNA) where: Base-Base interactions energy: -425.260 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.000 local terms energy: -165.352357 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -565.420430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.420430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.954556 (E_RNA) where: Base-Base interactions energy: -401.230 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.041 local terms energy: -164.682815 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -561.506175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.506175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.645114 (E_RNA) where: Base-Base interactions energy: -408.216 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.001 local terms energy: -154.918607 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -537.544691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.544691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.371958 (E_RNA) where: Base-Base interactions energy: -394.186 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.815 local terms energy: -143.370765 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -44.696 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: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -548.081719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.081719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.419476 (E_RNA) where: Base-Base interactions energy: -393.675 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.002 local terms energy: -154.742854 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -48.885 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: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -542.502957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.502957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.722067 (E_RNA) where: Base-Base interactions energy: -388.140 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.251 local terms energy: -154.330751 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -44.272 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: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -536.406239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.406239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.845029 (E_RNA) where: Base-Base interactions energy: -395.472 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.019 local terms energy: -141.354073 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -524.899922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.899922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.199318 (E_RNA) where: Base-Base interactions energy: -387.134 where: short stacking energy: -147.480 Base-Backbone interact. energy: -0.614 local terms energy: -137.451279 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -501.835704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.835704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.464466 (E_RNA) where: Base-Base interactions energy: -368.077 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.459 local terms energy: -133.929105 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -41.090 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -584.829246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.829246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.133559 (E_RNA) where: Base-Base interactions energy: -426.962 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.002 local terms energy: -158.169484 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -48.263 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: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -579.121471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.121471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.202723 (E_RNA) where: Base-Base interactions energy: -417.852 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.107 local terms energy: -161.818075 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -574.910728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.910728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.069845 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.010 local terms energy: -165.848544 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.159 (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: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -553.308057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.308057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.658194 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.011 local terms energy: -150.367819 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -548.396800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.396800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.557389 (E_RNA) where: Base-Base interactions energy: -413.025 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.043 local terms energy: -135.489934 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -48.458 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: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -551.650662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.650662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.947840 (E_RNA) where: Base-Base interactions energy: -407.640 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.001 local terms energy: -144.306543 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -48.508 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -553.845010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.845010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.914634 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.280 local terms energy: -147.880182 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -524.682852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.682852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.157429 (E_RNA) where: Base-Base interactions energy: -390.176 where: short stacking energy: -152.770 Base-Backbone interact. energy: -0.040 local terms energy: -134.946009 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -505.084068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.084068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.776417 (E_RNA) where: Base-Base interactions energy: -371.117 where: short stacking energy: -139.587 Base-Backbone interact. energy: 0.859 local terms energy: -135.517750 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -47.097 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: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -507.564370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.564370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.920954 (E_RNA) where: Base-Base interactions energy: -382.641 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.581 local terms energy: -124.698539 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -47.219 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: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -588.257524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.494438 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.001 local terms energy: -164.425192 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.237 (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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -579.857813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.857813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.004245 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.279 local terms energy: -165.083158 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -50.530 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: 358 Temperature: 1.000000 Total energy: -557.149077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.149077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.154675 (E_RNA) where: Base-Base interactions energy: -398.728 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.001 local terms energy: -158.424911 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -567.185448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.185448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.353695 (E_RNA) where: Base-Base interactions energy: -408.958 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.028 local terms energy: -158.367296 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -548.452925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.452925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.796589 (E_RNA) where: Base-Base interactions energy: -408.380 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.001 local terms energy: -140.415226 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -538.260690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.260690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.367568 (E_RNA) where: Base-Base interactions energy: -388.290 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.002 local terms energy: -150.075870 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -46.256 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: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -534.882053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.882053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.189631 (E_RNA) where: Base-Base interactions energy: -387.576 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.002 local terms energy: -147.675182 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -523.800600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.800600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.041868 (E_RNA) where: Base-Base interactions energy: -389.306 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.002 local terms energy: -134.733786 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -46.129 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: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -512.615469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.615469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.568111 (E_RNA) where: Base-Base interactions energy: -374.946 where: short stacking energy: -152.872 Base-Backbone interact. energy: -0.003 local terms energy: -138.619004 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -46.184 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -499.834058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.834058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.423130 (E_RNA) where: Base-Base interactions energy: -362.785 where: short stacking energy: -136.315 Base-Backbone interact. energy: -0.618 local terms energy: -139.017708 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -581.177369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.177369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.520435 (E_RNA) where: Base-Base interactions energy: -423.899 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.082 local terms energy: -157.539659 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -592.096872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.096872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.569896 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.004 local terms energy: -168.650146 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -51.222 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: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -552.677513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.677513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.909351 (E_RNA) where: Base-Base interactions energy: -399.914 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.002 local terms energy: -152.993949 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -43.710 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: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -554.398237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.398237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.594339 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.064 local terms energy: -146.960262 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -556.418237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.418237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.566261 (E_RNA) where: Base-Base interactions energy: -408.530 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.002 local terms energy: -148.034043 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -551.689731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.689731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.953711 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.001 local terms energy: -149.523942 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -46.779 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: 359 Temperature: 1.200000 Total energy: -532.219461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.219461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.382303 (E_RNA) where: Base-Base interactions energy: -385.473 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.032 local terms energy: -148.243251 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -536.376976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.376976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.028843 (E_RNA) where: Base-Base interactions energy: -385.527 where: short stacking energy: -147.179 Base-Backbone interact. energy: -0.001 local terms energy: -151.500778 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -524.171969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.171969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.595593 (E_RNA) where: Base-Base interactions energy: -383.908 where: short stacking energy: -142.091 Base-Backbone interact. energy: -0.051 local terms energy: -140.637375 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -45.375 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -522.786890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.786890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.121027 (E_RNA) where: Base-Base interactions energy: -386.100 where: short stacking energy: -147.432 Base-Backbone interact. energy: -0.161 local terms energy: -137.528412 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -577.189261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.189261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.466099 (E_RNA) where: Base-Base interactions energy: -409.471 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.714 local terms energy: -167.293853 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -577.023142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.023142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136109 (E_RNA) where: Base-Base interactions energy: -419.227 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.042 local terms energy: -157.867257 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -557.041815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.041815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.237983 (E_RNA) where: Base-Base interactions energy: -403.871 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.006 local terms energy: -153.360654 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.342 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: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -550.711768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.711768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.065224 (E_RNA) where: Base-Base interactions energy: -408.438 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.002 local terms energy: -143.957079 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -548.129611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.129611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.721701 (E_RNA) where: Base-Base interactions energy: -401.088 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.064 local terms energy: -147.569301 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -46.877 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: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -543.173469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.173469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.355539 (E_RNA) where: Base-Base interactions energy: -391.006 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.519 local terms energy: -151.831304 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -532.640344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.640344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.137469 (E_RNA) where: Base-Base interactions energy: -387.843 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.004 local terms energy: -145.291241 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -43.691 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: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -525.430785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.430785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.839635 (E_RNA) where: Base-Base interactions energy: -391.120 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.010 local terms energy: -134.709615 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -518.081569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.081569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.217729 (E_RNA) where: Base-Base interactions energy: -378.242 where: short stacking energy: -139.766 Base-Backbone interact. energy: -0.158 local terms energy: -139.818374 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -44.255 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: 360 Temperature: 1.350000 Total energy: -517.623241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.623241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.783326 (E_RNA) where: Base-Base interactions energy: -386.859 where: short stacking energy: -143.001 Base-Backbone interact. energy: -0.063 local terms energy: -133.012499 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -583.317951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.317951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.602136 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.045 local terms energy: -161.808381 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -583.004516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.004516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188602 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.157 local terms energy: -164.258717 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -561.701227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.701227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.828051 (E_RNA) where: Base-Base interactions energy: -412.535 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.013 local terms energy: -149.280320 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -554.937224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.937224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.136348 (E_RNA) where: Base-Base interactions energy: -404.107 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.023 local terms energy: -151.006889 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -544.697312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.697312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.992900 (E_RNA) where: Base-Base interactions energy: -399.479 where: short stacking energy: -154.590 Base-Backbone interact. energy: -0.240 local terms energy: -145.273898 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -45.580 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: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -544.868161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.868161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.077750 (E_RNA) where: Base-Base interactions energy: -395.912 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.580 local terms energy: -148.585692 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -550.487503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.487503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.072334 (E_RNA) where: Base-Base interactions energy: -400.205 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.005 local terms energy: -150.862796 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -535.989721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.989721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.359315 (E_RNA) where: Base-Base interactions energy: -391.217 where: short stacking energy: -149.235 Base-Backbone interact. energy: 0.587 local terms energy: -145.729359 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -513.972407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.972407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.208648 (E_RNA) where: Base-Base interactions energy: -386.744 where: short stacking energy: -143.507 Base-Backbone interact. energy: -0.629 local terms energy: -126.836191 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -512.727915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.727915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.038076 (E_RNA) where: Base-Base interactions energy: -378.525 where: short stacking energy: -149.019 Base-Backbone interact. energy: -0.018 local terms energy: -135.736015 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -579.009029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.009029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.213020 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.130 local terms energy: -165.274824 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.322 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -575.102881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.102881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.472323 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.004 local terms energy: -163.574261 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -560.921565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.921565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.083554 (E_RNA) where: Base-Base interactions energy: -403.524 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.009 local terms energy: -157.550585 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -45.904 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: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -555.009629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.009629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.238233 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.091 local terms energy: -151.870303 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -557.384798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.384798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.485289 (E_RNA) where: Base-Base interactions energy: -402.276 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.124 local terms energy: -155.084679 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -537.882250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.882250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.839667 (E_RNA) where: Base-Base interactions energy: -392.184 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.047 local terms energy: -146.608709 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -535.476707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.476707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.480970 (E_RNA) where: Base-Base interactions energy: -390.710 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.159 local terms energy: -145.611711 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 1.004 (S_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: 362 Temperature: 1.250000 Total energy: -526.348359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.348359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.118073 (E_RNA) where: Base-Base interactions energy: -382.380 where: short stacking energy: -146.666 Base-Backbone interact. energy: 0.619 local terms energy: -145.356746 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -534.806316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.806316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.134963 (E_RNA) where: Base-Base interactions energy: -395.918 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.006 local terms energy: -140.091370 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -504.436117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.436117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.088143 (E_RNA) where: Base-Base interactions energy: -372.189 where: short stacking energy: -139.720 Base-Backbone interact. energy: -0.050 local terms energy: -134.913002 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -574.318649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.318649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.390754 (E_RNA) where: Base-Base interactions energy: -411.060 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.008 local terms energy: -163.322673 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -47.938 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -575.364607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.364607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.419825 (E_RNA) where: Base-Base interactions energy: -414.626 where: short stacking energy: -160.343 Base-Backbone interact. energy: 0.128 local terms energy: -160.922283 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -46.705 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: 363 Temperature: 1.000000 Total energy: -573.620642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.620642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.989331 (E_RNA) where: Base-Base interactions energy: -410.005 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.122 local terms energy: -163.862244 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -49.563 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: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -565.854947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.854947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.295660 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -157.764 Base-Backbone interact. energy: -0.003 local terms energy: -161.226116 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -44.132 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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -544.805473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.805473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.258265 (E_RNA) where: Base-Base interactions energy: -394.590 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.001 local terms energy: -150.667969 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -545.242117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.242117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.568163 (E_RNA) where: Base-Base interactions energy: -395.001 where: short stacking energy: -148.976 Base-Backbone interact. energy: -0.137 local terms energy: -150.429938 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -541.252639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.252639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.316799 (E_RNA) where: Base-Base interactions energy: -398.054 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.003 local terms energy: -143.258952 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -46.627 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: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -527.342280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.342280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.583647 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -143.859 Base-Backbone interact. energy: -0.629 local terms energy: -144.019388 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -44.161 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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -517.726110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.726110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.329496 (E_RNA) where: Base-Base interactions energy: -382.168 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.177 local terms energy: -135.984713 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -42.371 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: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -490.818174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.818174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.911418 (E_RNA) where: Base-Base interactions energy: -364.407 where: short stacking energy: -133.573 Base-Backbone interact. energy: 0.995 local terms energy: -128.499583 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -40.237 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: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -579.522042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.522042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.595814 (E_RNA) where: Base-Base interactions energy: -411.161 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.007 local terms energy: -168.839305 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -575.481610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.481610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.537083 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.197 local terms energy: -153.154881 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.880 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: 364 Temperature: 1.000000 Total energy: -568.962494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.962494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.348699 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.175 local terms energy: -163.753030 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -557.896510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.896510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.038547 (E_RNA) where: Base-Base interactions energy: -406.729 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.002 local terms energy: -151.307111 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -564.468617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.468617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.612666 (E_RNA) where: Base-Base interactions energy: -414.095 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.001 local terms energy: -150.516037 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -542.927203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.927203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.110163 (E_RNA) where: Base-Base interactions energy: -402.623 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.246 local terms energy: -140.241147 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -537.882816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.882816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.241579 (E_RNA) where: Base-Base interactions energy: -392.829 where: short stacking energy: -148.100 Base-Backbone interact. energy: -0.015 local terms energy: -145.396861 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -44.537 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: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -529.929575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.929575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160669 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.016 local terms energy: -145.068211 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.838 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -533.111604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.111604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.480688 (E_RNA) where: Base-Base interactions energy: -395.436 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.014 local terms energy: -138.056909 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -512.866344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.866344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.442133 (E_RNA) where: Base-Base interactions energy: -377.325 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.508 local terms energy: -135.608920 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -46.456 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: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -578.633813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.633813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.779950 (E_RNA) where: Base-Base interactions energy: -410.795 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.004 local terms energy: -169.102110 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -574.094054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.094054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.284517 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.000 local terms energy: -158.672103 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.373 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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -560.049705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.049705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.346844 (E_RNA) where: Base-Base interactions energy: -408.464 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.016 local terms energy: -153.709403 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -570.272482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.272482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.475672 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.003 local terms energy: -162.208728 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -552.604823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.604823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.993456 (E_RNA) where: Base-Base interactions energy: -404.540 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.088 local terms energy: -148.364819 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -45.752 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: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -539.002723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.002723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.140425 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.003 local terms energy: -140.141085 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -528.430387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.430387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.328249 (E_RNA) where: Base-Base interactions energy: -380.142 where: short stacking energy: -151.866 Base-Backbone interact. energy: -0.020 local terms energy: -149.165710 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -519.947101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.947101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.281397 (E_RNA) where: Base-Base interactions energy: -369.847 where: short stacking energy: -137.674 Base-Backbone interact. energy: -0.383 local terms energy: -150.050863 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -38.908 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: 365 Temperature: 1.300000 Total energy: -522.087541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.087541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.338313 (E_RNA) where: Base-Base interactions energy: -375.598 where: short stacking energy: -141.952 Base-Backbone interact. energy: 0.293 local terms energy: -147.244583 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -515.798564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.798564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.920240 (E_RNA) where: Base-Base interactions energy: -381.472 where: short stacking energy: -145.620 Base-Backbone interact. energy: -0.167 local terms energy: -134.281787 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -47.003 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -580.379421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.505072 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.004 local terms energy: -159.721972 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -578.689047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.689047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.943273 (E_RNA) where: Base-Base interactions energy: -417.819 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.122 local terms energy: -161.549877 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -564.274225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.274225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.657574 (E_RNA) where: Base-Base interactions energy: -412.409 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.618 local terms energy: -151.631134 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -556.748137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.748137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.045375 (E_RNA) where: Base-Base interactions energy: -404.471 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.042 local terms energy: -153.492216 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -560.811629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.811629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.440989 (E_RNA) where: Base-Base interactions energy: -400.246 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.062 local terms energy: -161.133520 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -47.341 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: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -544.276269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.276269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.511638 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.004 local terms energy: -143.818280 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -46.979 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -529.226730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.226730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.029772 (E_RNA) where: Base-Base interactions energy: -388.415 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.281 local terms energy: -141.333134 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -533.251740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.251740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.369768 (E_RNA) where: Base-Base interactions energy: -389.643 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.089 local terms energy: -143.711501 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.118 (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: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -518.346320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.346320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.628431 (E_RNA) where: Base-Base interactions energy: -373.657 where: short stacking energy: -146.392 Base-Backbone interact. energy: 0.639 local terms energy: -145.610052 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -43.960 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: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -516.813126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.813126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.703243 (E_RNA) where: Base-Base interactions energy: -377.844 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.104 local terms energy: -140.389263 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -579.234180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.234180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949068 (E_RNA) where: Base-Base interactions energy: -418.891 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.001 local terms energy: -161.435072 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -579.371266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.371266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.782625 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.632 local terms energy: -160.000478 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -574.965830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.965830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.376613 (E_RNA) where: Base-Base interactions energy: -417.455 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.002 local terms energy: -157.919563 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -48.598 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: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -550.689464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.689464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.924226 (E_RNA) where: Base-Base interactions energy: -391.109 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.577 local terms energy: -159.238958 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -45.761 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: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -559.599660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.599660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.950440 (E_RNA) where: Base-Base interactions energy: -403.712 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.077 local terms energy: -156.280712 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -538.590393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.590393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.976694 (E_RNA) where: Base-Base interactions energy: -394.278 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.089 local terms energy: -146.515672 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -535.472254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.472254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.956128 (E_RNA) where: Base-Base interactions energy: -387.207 where: short stacking energy: -150.970 Base-Backbone interact. energy: -0.004 local terms energy: -148.745210 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -44.749 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: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -531.468492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.468492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.898031 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.000 local terms energy: -144.879498 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -522.028110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.028110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.642274 (E_RNA) where: Base-Base interactions energy: -380.614 where: short stacking energy: -154.116 Base-Backbone interact. energy: -0.012 local terms energy: -142.015936 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -47.796 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: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -520.281363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.281363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.908488 (E_RNA) where: Base-Base interactions energy: -377.617 where: short stacking energy: -145.403 Base-Backbone interact. energy: -0.589 local terms energy: -142.701797 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -46.165 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: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -578.392331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.392331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.552770 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.003 local terms energy: -162.687333 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -570.912177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.912177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.136648 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.002 local terms energy: -159.548618 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -571.011013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.011013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.471533 (E_RNA) where: Base-Base interactions energy: -421.379 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.002 local terms energy: -150.090624 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -556.005992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.005992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.342788 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.001 local terms energy: -148.399802 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -540.394977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.394977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.536408 (E_RNA) where: Base-Base interactions energy: -394.339 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.002 local terms energy: -147.655287 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -543.221557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.221557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.275631 (E_RNA) where: Base-Base interactions energy: -401.510 where: short stacking energy: -151.143 Base-Backbone interact. energy: -0.004 local terms energy: -141.760979 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -50.098 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: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -528.861071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.861071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.082470 (E_RNA) where: Base-Base interactions energy: -398.363 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.034 local terms energy: -130.685432 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -42.062 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: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -515.980297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.980297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.457257 (E_RNA) where: Base-Base interactions energy: -377.459 where: short stacking energy: -146.502 Base-Backbone interact. energy: 0.853 local terms energy: -139.851942 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -39.439 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: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -509.859140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.859140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.421161 (E_RNA) where: Base-Base interactions energy: -387.232 where: short stacking energy: -142.386 Base-Backbone interact. energy: -0.186 local terms energy: -124.584360 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -495.895006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.895006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.634746 (E_RNA) where: Base-Base interactions energy: -365.047 where: short stacking energy: -140.098 Base-Backbone interact. energy: -0.045 local terms energy: -131.543175 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -42.846 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: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -573.893968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.132359 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.283 local terms energy: -159.105525 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -577.676215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.676215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.926538 (E_RNA) where: Base-Base interactions energy: -420.984 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.045 local terms energy: -156.897834 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -48.341 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: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -560.900988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.900988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.952304 (E_RNA) where: Base-Base interactions energy: -404.018 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.180 local terms energy: -156.754489 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -560.614605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.614605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.952498 (E_RNA) where: Base-Base interactions energy: -400.933 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.799 local terms energy: -159.220186 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -49.577 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: 369 Temperature: 1.100000 Total energy: -542.809846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.809846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.140420 (E_RNA) where: Base-Base interactions energy: -399.064 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.011 local terms energy: -144.469868 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -554.917461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.917461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.870080 (E_RNA) where: Base-Base interactions energy: -399.389 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.012 local terms energy: -156.468682 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -48.156 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: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -540.986844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.986844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.284252 (E_RNA) where: Base-Base interactions energy: -402.107 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.157 local terms energy: -139.421195 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -523.419786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.419786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.634354 (E_RNA) where: Base-Base interactions energy: -386.581 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.156 local terms energy: -138.368642 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -513.260838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.260838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271050 (E_RNA) where: Base-Base interactions energy: -379.362 where: short stacking energy: -147.729 Base-Backbone interact. energy: -0.002 local terms energy: -134.907381 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 1.010 (S_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: 369 Temperature: 1.350000 Total energy: -504.308779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.308779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.941553 (E_RNA) where: Base-Base interactions energy: -357.667 where: short stacking energy: -139.904 Base-Backbone interact. energy: -0.307 local terms energy: -148.587433 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -582.239956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.390638 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.001 local terms energy: -160.364833 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -566.039108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.039108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106048 (E_RNA) where: Base-Base interactions energy: -410.377 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.062 local terms energy: -155.666800 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -50.005 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: 370 Temperature: 1.000000 Total energy: -572.706632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.706632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.087216 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.001 local terms energy: -162.849146 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -564.383652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.383652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.691477 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.160 local terms energy: -157.464018 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -48.985 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: 370 Temperature: 1.100000 Total energy: -546.736598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.736598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.840195 (E_RNA) where: Base-Base interactions energy: -394.723 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.008 local terms energy: -152.109188 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -552.106463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.106463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.360578 (E_RNA) where: Base-Base interactions energy: -410.595 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.001 local terms energy: -141.764410 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -528.266364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.266364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.550051 (E_RNA) where: Base-Base interactions energy: -392.728 where: short stacking energy: -152.033 Base-Backbone interact. energy: -0.043 local terms energy: -136.420204 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -513.455928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.455928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.654144 (E_RNA) where: Base-Base interactions energy: -381.139 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.606 local terms energy: -133.129736 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -530.765894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.765894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.026692 (E_RNA) where: Base-Base interactions energy: -386.717 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.453 local terms energy: -143.856278 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -46.938 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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -500.211337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.211337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.155409 (E_RNA) where: Base-Base interactions energy: -365.372 where: short stacking energy: -138.557 Base-Backbone interact. energy: -0.007 local terms energy: -135.777031 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -577.633619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.633619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.810924 (E_RNA) where: Base-Base interactions energy: -415.916 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.001 local terms energy: -161.893500 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -575.048799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.048799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.285589 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.633 local terms energy: -161.851333 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -46.427 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: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -569.122830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.122830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.232588 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.212 local terms energy: -162.275499 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -561.283147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.283147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.322602 (E_RNA) where: Base-Base interactions energy: -407.081 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.454 local terms energy: -153.787600 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -552.772874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.772874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.848161 (E_RNA) where: Base-Base interactions energy: -401.805 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.043 local terms energy: -150.999714 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -46.348 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -532.941659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.941659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.223037 (E_RNA) where: Base-Base interactions energy: -389.537 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.048 local terms energy: -143.638051 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -537.798164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.798164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.347110 (E_RNA) where: Base-Base interactions energy: -391.455 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.019 local terms energy: -148.573145 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -526.472151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.472151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.634907 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -148.944 Base-Backbone interact. energy: 0.660 local terms energy: -142.146967 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -42.562 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: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -519.694207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.694207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.074657 (E_RNA) where: Base-Base interactions energy: -377.743 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.016 local terms energy: -142.315075 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -43.094 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: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -501.652090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.652090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.908519 (E_RNA) where: Base-Base interactions energy: -371.307 where: short stacking energy: -147.527 Base-Backbone interact. energy: 0.377 local terms energy: -130.978691 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -43.175 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: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -571.716196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.775457 (E_RNA) where: Base-Base interactions energy: -413.309 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.001 local terms energy: -158.877484 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -568.263250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.263250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.426261 (E_RNA) where: Base-Base interactions energy: -410.777 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.038 local terms energy: -157.610944 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -46.742 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -575.977984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.256403 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.442 local terms energy: -155.461319 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -558.944412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.944412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.782192 (E_RNA) where: Base-Base interactions energy: -407.899 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.002 local terms energy: -151.881110 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -563.958838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.958838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.440739 (E_RNA) where: Base-Base interactions energy: -408.860 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.584 local terms energy: -154.996526 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -48.494 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: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -537.707278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.707278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.685920 (E_RNA) where: Base-Base interactions energy: -395.961 where: short stacking energy: -156.250 Base-Backbone interact. energy: 1.140 local terms energy: -143.892635 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -529.037240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.037240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.420171 (E_RNA) where: Base-Base interactions energy: -388.182 where: short stacking energy: -153.416 Base-Backbone interact. energy: -0.001 local terms energy: -141.237266 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -534.780715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.780715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.057181 (E_RNA) where: Base-Base interactions energy: -397.348 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.039 local terms energy: -137.670330 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -46.300 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: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -492.954533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.954533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.563192 (E_RNA) where: Base-Base interactions energy: -366.590 where: short stacking energy: -148.517 Base-Backbone interact. energy: -0.295 local terms energy: -127.019015 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -495.760068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.760068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.852364 (E_RNA) where: Base-Base interactions energy: -364.183 where: short stacking energy: -138.371 Base-Backbone interact. energy: -0.040 local terms energy: -131.629377 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -583.109075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.109075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.433108 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.001 local terms energy: -168.714436 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -52.388 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: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -576.235879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.235879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.961628 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.001 local terms energy: -161.965833 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.307 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: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -564.923262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.923262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.310062 (E_RNA) where: Base-Base interactions energy: -417.114 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.003 local terms energy: -148.193441 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.360 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: 373 Temperature: 1.050000 Total energy: -561.449173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.449173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.683992 (E_RNA) where: Base-Base interactions energy: -408.140 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.002 local terms energy: -155.625453 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -553.645742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.645742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.933891 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.004 local terms energy: -145.015600 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -47.411 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -536.343291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.343291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.549454 (E_RNA) where: Base-Base interactions energy: -386.590 where: short stacking energy: -149.530 Base-Backbone interact. energy: -0.022 local terms energy: -149.937378 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -44.689 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: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -542.490918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.490918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.708353 (E_RNA) where: Base-Base interactions energy: -401.664 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.006 local terms energy: -141.037890 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -527.640788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.640788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.011969 (E_RNA) where: Base-Base interactions energy: -388.346 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.001 local terms energy: -140.385314 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -530.697481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.697481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.905981 (E_RNA) where: Base-Base interactions energy: -388.169 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.003 local terms energy: -142.734468 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -44.773 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: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -500.038156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.038156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.874454 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -142.593 Base-Backbone interact. energy: -0.081 local terms energy: -125.495884 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -580.512416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.512416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.782286 (E_RNA) where: Base-Base interactions energy: -418.550 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.334 local terms energy: -161.897696 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -568.532537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.532537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.856496 (E_RNA) where: Base-Base interactions energy: -404.697 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.258 local terms energy: -163.901446 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.499 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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -560.782081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.782081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.339641 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.005 local terms energy: -163.949267 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -549.709267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.709267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.275080 (E_RNA) where: Base-Base interactions energy: -400.426 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.676 local terms energy: -149.172810 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -550.120071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.120071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.279876 (E_RNA) where: Base-Base interactions energy: -406.812 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.074 local terms energy: -144.389353 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -532.408084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.408084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.201867 (E_RNA) where: Base-Base interactions energy: -386.631 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.032 local terms energy: -146.539028 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -533.925243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.925243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.317616 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -150.439 Base-Backbone interact. energy: -0.270 local terms energy: -143.595704 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -525.080704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.080704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.376526 (E_RNA) where: Base-Base interactions energy: -384.471 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.428 local terms energy: -140.476950 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -44.678 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: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -504.835910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.835910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.472331 (E_RNA) where: Base-Base interactions energy: -374.678 where: short stacking energy: -138.086 Base-Backbone interact. energy: -0.074 local terms energy: -130.896863 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.636 (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: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -523.116871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.116871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.657391 (E_RNA) where: Base-Base interactions energy: -382.069 where: short stacking energy: -147.693 Base-Backbone interact. energy: -0.000 local terms energy: -143.733751 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -585.894200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.894200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.489295 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.001 local terms energy: -171.971325 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -580.022553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.022553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.217033 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.011 local terms energy: -172.237063 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -573.959995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.959995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.239913 (E_RNA) where: Base-Base interactions energy: -417.039 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.045 local terms energy: -157.992293 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -542.721618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.721618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.697408 (E_RNA) where: Base-Base interactions energy: -390.581 where: short stacking energy: -151.592 Base-Backbone interact. energy: -0.005 local terms energy: -155.743101 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -541.237426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.237426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.540314 (E_RNA) where: Base-Base interactions energy: -399.031 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.007 local terms energy: -142.503019 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -47.264 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: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -537.959008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.959008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.856910 (E_RNA) where: Base-Base interactions energy: -383.155 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.042 local terms energy: -155.659857 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -534.687042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.687042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.232129 (E_RNA) where: Base-Base interactions energy: -398.372 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.029 local terms energy: -136.830604 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -42.699 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: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -522.984199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.984199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.596286 (E_RNA) where: Base-Base interactions energy: -392.810 where: short stacking energy: -150.640 Base-Backbone interact. energy: -0.013 local terms energy: -131.746166 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -524.342340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.342340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.561267 (E_RNA) where: Base-Base interactions energy: -382.717 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.430 local terms energy: -141.413558 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -45.231 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: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -508.490242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.490242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.568808 (E_RNA) where: Base-Base interactions energy: -374.280 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.068 local terms energy: -135.220368 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -38.791 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -581.411019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.411019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.578296 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.041 local terms energy: -165.471545 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.673 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: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -567.208599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.208599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.402710 (E_RNA) where: Base-Base interactions energy: -410.485 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.028 local terms energy: -156.889266 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -567.932033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.932033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.158542 (E_RNA) where: Base-Base interactions energy: -412.373 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.002 local terms energy: -156.242481 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -554.080708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.080708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.393899 (E_RNA) where: Base-Base interactions energy: -409.263 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.003 local terms energy: -145.747134 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -529.227731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.227731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.505819 (E_RNA) where: Base-Base interactions energy: -383.079 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.262 local terms energy: -146.164094 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -43.922 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: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -546.767385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.767385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.161448 (E_RNA) where: Base-Base interactions energy: -399.964 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.014 local terms energy: -147.499280 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.394 (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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -532.519521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.519521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.931945 (E_RNA) where: Base-Base interactions energy: -391.997 where: short stacking energy: -149.952 Base-Backbone interact. energy: -0.002 local terms energy: -140.933606 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -44.841 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -532.341500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.341500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.529655 (E_RNA) where: Base-Base interactions energy: -400.200 where: short stacking energy: -155.097 Base-Backbone interact. energy: 1.489 local terms energy: -133.818576 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -522.284021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.284021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.830603 (E_RNA) where: Base-Base interactions energy: -385.498 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.252 local terms energy: -137.081231 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -46.525 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: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -509.288134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.288134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.948228 (E_RNA) where: Base-Base interactions energy: -370.663 where: short stacking energy: -147.366 Base-Backbone interact. energy: -0.019 local terms energy: -139.360194 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.660 (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: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -572.810828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.810828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.299108 (E_RNA) where: Base-Base interactions energy: -417.307 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.006 local terms energy: -155.986542 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -43.998 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: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -576.573123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.573123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.057933 (E_RNA) where: Base-Base interactions energy: -415.339 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.001 local terms energy: -161.717439 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -570.085600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.085600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.305101 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.009 local terms energy: -157.933164 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -531.596373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.596373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.682294 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -153.004 Base-Backbone interact. energy: -0.054 local terms energy: -137.302441 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -548.973629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.973629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.113659 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -150.385 Base-Backbone interact. energy: -0.515 local terms energy: -153.915092 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -545.871864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.871864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.125099 (E_RNA) where: Base-Base interactions energy: -399.809 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.092 local terms energy: -146.776561 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -526.234964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.234964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.636089 (E_RNA) where: Base-Base interactions energy: -376.787 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.872 local terms energy: -148.977509 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -541.960460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.960460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.029591 (E_RNA) where: Base-Base interactions energy: -392.359 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.020 local terms energy: -150.650466 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -515.206625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.206625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.775538 (E_RNA) where: Base-Base interactions energy: -370.129 where: short stacking energy: -136.483 Base-Backbone interact. energy: -0.280 local terms energy: -145.366745 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -43.901 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: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -503.276145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.276145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.615891 (E_RNA) where: Base-Base interactions energy: -374.841 where: short stacking energy: -147.074 Base-Backbone interact. energy: -0.396 local terms energy: -128.378930 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -45.014 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: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -585.122774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.246394 (E_RNA) where: Base-Base interactions energy: -415.189 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.103 local terms energy: -170.902833 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -583.046010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.046010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.176356 (E_RNA) where: Base-Base interactions energy: -424.674 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.061 local terms energy: -158.441224 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -48.829 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: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -539.524573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.524573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.738836 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.004 local terms energy: -144.036244 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -563.396911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.396911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.766859 (E_RNA) where: Base-Base interactions energy: -402.735 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.001 local terms energy: -161.466665 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -551.111791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.111791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.300042 (E_RNA) where: Base-Base interactions energy: -403.376 where: short stacking energy: -157.399 Base-Backbone interact. energy: 3.891 local terms energy: -151.815596 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -536.353846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.353846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.802543 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.190 local terms energy: -137.440486 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -534.480460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.480460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.864069 (E_RNA) where: Base-Base interactions energy: -391.955 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.158 local terms energy: -142.750827 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -504.293540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.293540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.677828 (E_RNA) where: Base-Base interactions energy: -379.399 where: short stacking energy: -143.599 Base-Backbone interact. energy: -0.008 local terms energy: -125.271041 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -3.563 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -530.538728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.538728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.711886 (E_RNA) where: Base-Base interactions energy: -390.012 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.005 local terms energy: -140.695555 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -49.248 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: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -503.464671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.464671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.083483 (E_RNA) where: Base-Base interactions energy: -367.061 where: short stacking energy: -142.869 Base-Backbone interact. energy: 1.306 local terms energy: -138.329045 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -588.854029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.854029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.997919 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.007 local terms energy: -168.834051 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -50.340 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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -563.987525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.987525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.125544 (E_RNA) where: Base-Base interactions energy: -403.245 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.002 local terms energy: -161.798079 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -568.863230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.863230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.031555 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.026 local terms energy: -158.079805 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -551.335161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.335161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.410886 (E_RNA) where: Base-Base interactions energy: -404.835 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.001 local terms energy: -147.546486 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -543.469958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.469958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.130364 (E_RNA) where: Base-Base interactions energy: -386.256 where: short stacking energy: -149.379 Base-Backbone interact. energy: -0.003 local terms energy: -158.075351 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -540.120062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.120062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.408213 (E_RNA) where: Base-Base interactions energy: -392.689 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.002 local terms energy: -147.726275 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -534.308431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.308431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.586009 (E_RNA) where: Base-Base interactions energy: -393.446 where: short stacking energy: -151.344 Base-Backbone interact. energy: -1.046 local terms energy: -140.093841 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -43.099 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: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -539.917532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.917532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.627343 (E_RNA) where: Base-Base interactions energy: -388.993 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.627 local terms energy: -151.007255 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -506.513459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.513459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.751336 (E_RNA) where: Base-Base interactions energy: -377.424 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.450 local terms energy: -128.876981 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -44.617 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: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -511.928805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.928805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.101185 (E_RNA) where: Base-Base interactions energy: -381.691 where: short stacking energy: -141.784 Base-Backbone interact. energy: -0.037 local terms energy: -130.373355 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -43.596 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: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -572.652903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.792516 (E_RNA) where: Base-Base interactions energy: -415.697 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.001 local terms energy: -158.015356 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -572.099226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.099226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.506207 (E_RNA) where: Base-Base interactions energy: -413.621 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.042 local terms energy: -159.333204 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -571.040880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.040880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.133051 (E_RNA) where: Base-Base interactions energy: -407.442 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.185 local terms energy: -164.120691 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.092 (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: 380 Temperature: 1.050000 Total energy: -557.964409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.964409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.581968 (E_RNA) where: Base-Base interactions energy: -414.630 where: short stacking energy: -164.157 Base-Backbone interact. energy: 0.427 local terms energy: -144.726446 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.618 (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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -540.090343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.090343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.665387 (E_RNA) where: Base-Base interactions energy: -399.203 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.046 local terms energy: -141.416152 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -46.969 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: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -549.560793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.560793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.831763 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.002 local terms energy: -141.984708 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -48.328 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: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -548.466779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.466779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.691488 (E_RNA) where: Base-Base interactions energy: -395.622 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.001 local terms energy: -153.068216 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -521.174979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.174979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.808256 (E_RNA) where: Base-Base interactions energy: -384.156 where: short stacking energy: -138.780 Base-Backbone interact. energy: -0.030 local terms energy: -137.621914 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -534.976377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.976377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.133380 (E_RNA) where: Base-Base interactions energy: -392.692 where: short stacking energy: -150.318 Base-Backbone interact. energy: 1.080 local terms energy: -143.521522 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -47.144 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: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -510.261288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.261288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.714888 (E_RNA) where: Base-Base interactions energy: -365.327 where: short stacking energy: -141.601 Base-Backbone interact. energy: -0.021 local terms energy: -145.366330 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -45.896 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -580.959728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.959728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429376 (E_RNA) where: Base-Base interactions energy: -416.141 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.339 local terms energy: -165.289918 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -573.425425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.425425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.605044 (E_RNA) where: Base-Base interactions energy: -417.221 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.015 local terms energy: -157.017680 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -562.652301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.758377 (E_RNA) where: Base-Base interactions energy: -406.743 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.014 local terms energy: -156.001876 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -541.896834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.896834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.966674 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -149.687 Base-Backbone interact. energy: 0.269 local terms energy: -144.630500 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -552.074578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.074578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.386341 (E_RNA) where: Base-Base interactions energy: -392.742 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.003 local terms energy: -160.441874 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -541.082567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.082567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.364023 (E_RNA) where: Base-Base interactions energy: -394.731 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.049 local terms energy: -146.584518 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -44.222 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: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -552.259377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.259377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.596508 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.261 local terms energy: -139.471684 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -48.305 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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -511.538801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.538801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.859566 (E_RNA) where: Base-Base interactions energy: -379.248 where: short stacking energy: -142.506 Base-Backbone interact. energy: -0.151 local terms energy: -132.460416 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -44.772 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -522.364542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.364542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.590365 (E_RNA) where: Base-Base interactions energy: -389.943 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.003 local terms energy: -132.644541 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -43.573 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -514.613586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.613586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.929577 (E_RNA) where: Base-Base interactions energy: -376.941 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.001 local terms energy: -137.987174 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -43.212 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: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -583.363434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.539139 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.001 local terms energy: -162.980661 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -570.870678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.870678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181475 (E_RNA) where: Base-Base interactions energy: -413.455 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.288 local terms energy: -157.438537 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -558.058570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.058570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.268306 (E_RNA) where: Base-Base interactions energy: -400.335 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.031 local terms energy: -157.901968 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -549.036737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.036737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.337536 (E_RNA) where: Base-Base interactions energy: -401.742 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.003 local terms energy: -150.488796 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -549.940606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.940606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.181565 (E_RNA) where: Base-Base interactions energy: -405.705 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.585 local terms energy: -146.646125 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -545.094470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.094470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.270650 (E_RNA) where: Base-Base interactions energy: -391.610 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.046 local terms energy: -153.615240 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -534.883610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.883610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.420795 (E_RNA) where: Base-Base interactions energy: -393.702 where: short stacking energy: -152.909 Base-Backbone interact. energy: -0.015 local terms energy: -141.704321 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -45.528 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -521.202880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.202880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.431166 (E_RNA) where: Base-Base interactions energy: -382.653 where: short stacking energy: -138.947 Base-Backbone interact. energy: -0.165 local terms energy: -138.711817 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -531.376535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.376535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.651387 (E_RNA) where: Base-Base interactions energy: -392.219 where: short stacking energy: -151.675 Base-Backbone interact. energy: -0.011 local terms energy: -139.421635 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -46.095 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -518.343219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.343219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.763277 (E_RNA) where: Base-Base interactions energy: -386.029 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.590 local terms energy: -132.144218 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -46.023 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: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -591.609055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.609055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.765290 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.002 local terms energy: -166.669244 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -569.931956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.931956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.996757 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.487 local terms energy: -159.019963 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -570.510594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.510594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.631258 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.002 local terms energy: -152.248129 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -553.544843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.544843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.823110 (E_RNA) where: Base-Base interactions energy: -401.274 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.007 local terms energy: -152.880166 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -547.052420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.052420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.656979 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.002 local terms energy: -156.181956 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -549.078397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.078397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607094 (E_RNA) where: Base-Base interactions energy: -400.433 where: short stacking energy: -152.545 Base-Backbone interact. energy: -0.426 local terms energy: -148.748199 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -548.984412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.984412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.496214 (E_RNA) where: Base-Base interactions energy: -402.503 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.015 local terms energy: -146.978770 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -47.790 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -516.564964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.564964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.810167 (E_RNA) where: Base-Base interactions energy: -390.887 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.061 local terms energy: -125.862109 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -501.033141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.033141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.396817 (E_RNA) where: Base-Base interactions energy: -371.191 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.013 local terms energy: -130.192902 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -44.927 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: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -511.163789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.163789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.481616 (E_RNA) where: Base-Base interactions energy: -381.360 where: short stacking energy: -142.695 Base-Backbone interact. energy: -0.198 local terms energy: -129.924359 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -43.763 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: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -586.568162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.568162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.052639 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.283 local terms energy: -166.917795 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -576.520468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.520468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.771136 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.045 local terms energy: -159.793684 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -558.698510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.698510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.023948 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.952 local terms energy: -151.471215 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -547.196634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.196634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.665538 (E_RNA) where: Base-Base interactions energy: -394.897 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.026 local terms energy: -152.742952 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -547.283505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.283505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.013748 (E_RNA) where: Base-Base interactions energy: -391.257 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.157 local terms energy: -156.600107 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -546.246894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.246894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.457844 (E_RNA) where: Base-Base interactions energy: -401.360 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.003 local terms energy: -145.095350 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -47.105 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: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -539.617341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.617341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.014785 (E_RNA) where: Base-Base interactions energy: -393.779 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.591 local terms energy: -146.562903 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -519.569646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.569646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.325193 (E_RNA) where: Base-Base interactions energy: -379.261 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.001 local terms energy: -142.237041 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -520.955166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.955166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.385431 (E_RNA) where: Base-Base interactions energy: -376.061 where: short stacking energy: -143.390 Base-Backbone interact. energy: -0.179 local terms energy: -145.145931 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -46.973 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -504.683854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.683854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.447432 (E_RNA) where: Base-Base interactions energy: -380.330 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.106 local terms energy: -125.011580 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -44.719 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: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -582.494383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.494383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.772497 (E_RNA) where: Base-Base interactions energy: -418.436 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.866 local terms energy: -163.470948 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -569.845162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.845162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871845 (E_RNA) where: Base-Base interactions energy: -412.315 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.014 local terms energy: -157.543497 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -565.815384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.815384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.295861 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.208 local terms energy: -159.557244 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -561.543783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.543783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.775889 (E_RNA) where: Base-Base interactions energy: -411.974 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.301 local terms energy: -149.673234 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -547.236795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.236795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.394878 (E_RNA) where: Base-Base interactions energy: -403.974 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.017 local terms energy: -143.403198 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.844 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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -550.316629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.316629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.856483 (E_RNA) where: Base-Base interactions energy: -403.763 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.018 local terms energy: -149.778693 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.703 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -532.886642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.886642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.148858 (E_RNA) where: Base-Base interactions energy: -385.035 where: short stacking energy: -151.108 Base-Backbone interact. energy: -0.019 local terms energy: -149.175856 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -537.102099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.102099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.328134 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.001 local terms energy: -146.403870 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -524.176578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.176578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.050569 (E_RNA) where: Base-Base interactions energy: -380.556 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.171 local terms energy: -144.323575 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -489.157711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.157711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.793764 (E_RNA) where: Base-Base interactions energy: -362.757 where: short stacking energy: -144.009 Base-Backbone interact. energy: -0.014 local terms energy: -127.023271 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -40.860 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: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -577.751918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.751918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.251215 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.295 local terms energy: -163.943966 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -48.362 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: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -571.789790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.252526 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.212 local terms energy: -167.543672 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -564.753089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.753089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.179751 (E_RNA) where: Base-Base interactions energy: -395.126 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.167 local terms energy: -170.974943 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -538.363791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.363791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.701387 (E_RNA) where: Base-Base interactions energy: -386.641 where: short stacking energy: -149.756 Base-Backbone interact. energy: -0.004 local terms energy: -152.056558 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -47.043 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: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -553.430341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.430341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.801969 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.033 local terms energy: -148.060655 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -541.048709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.048709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.604722 (E_RNA) where: Base-Base interactions energy: -393.248 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.324 local terms energy: -148.032673 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -46.764 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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -531.897111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.897111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.013014 (E_RNA) where: Base-Base interactions energy: -385.313 where: short stacking energy: -149.411 Base-Backbone interact. energy: -0.239 local terms energy: -146.634618 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -529.947021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.947021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.542354 (E_RNA) where: Base-Base interactions energy: -376.567 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.019 local terms energy: -154.331801 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.595 (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: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -522.616459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.616459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.953568 (E_RNA) where: Base-Base interactions energy: -382.346 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.027 local terms energy: -140.581482 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -47.656 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: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -495.117245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.117245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.407423 (E_RNA) where: Base-Base interactions energy: -376.606 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.016 local terms energy: -118.786018 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -42.290 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: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -567.488363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.488363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.805781 (E_RNA) where: Base-Base interactions energy: -405.248 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.000 local terms energy: -162.557742 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -568.753769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.753769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.052218 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.031 local terms energy: -150.661689 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -559.424042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.424042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.551762 (E_RNA) where: Base-Base interactions energy: -409.987 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.069 local terms energy: -149.495550 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -567.631042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.631042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018186 (E_RNA) where: Base-Base interactions energy: -409.346 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.016 local terms energy: -158.656645 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -51.658 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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -559.494319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.494319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.282358 (E_RNA) where: Base-Base interactions energy: -405.644 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.225 local terms energy: -156.482066 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -552.287298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.287298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.824587 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.703 local terms energy: -142.880507 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -529.635103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.635103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.873362 (E_RNA) where: Base-Base interactions energy: -396.052 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.001 local terms energy: -135.872024 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -542.557862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.557862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.091497 (E_RNA) where: Base-Base interactions energy: -393.751 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.037 local terms energy: -149.302620 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -517.160089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.160089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.536305 (E_RNA) where: Base-Base interactions energy: -387.490 where: short stacking energy: -143.159 Base-Backbone interact. energy: -0.070 local terms energy: -130.313009 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -498.653279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.653279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.904195 (E_RNA) where: Base-Base interactions energy: -366.098 where: short stacking energy: -144.122 Base-Backbone interact. energy: -0.086 local terms energy: -134.059727 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -573.496357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.496357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.583817 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.007 local terms energy: -161.580553 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -559.882004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.882004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.088251 (E_RNA) where: Base-Base interactions energy: -402.648 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.653 local terms energy: -158.292871 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -561.835101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.835101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.105080 (E_RNA) where: Base-Base interactions energy: -409.859 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.030 local terms energy: -152.215119 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -48.984 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: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -567.688546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.688546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.884335 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.005 local terms energy: -152.994749 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -47.920 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: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -545.600807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.600807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.019008 (E_RNA) where: Base-Base interactions energy: -389.336 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.041 local terms energy: -156.641440 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -44.363 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: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -541.992544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.992544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.386085 (E_RNA) where: Base-Base interactions energy: -400.306 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.159 local terms energy: -142.082670 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -531.278151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.278151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.509858 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.046 local terms energy: -134.373819 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -520.715282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.715282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.329870 (E_RNA) where: Base-Base interactions energy: -377.971 where: short stacking energy: -141.599 Base-Backbone interact. energy: -0.100 local terms energy: -143.258966 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -516.512861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.512861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.374226 (E_RNA) where: Base-Base interactions energy: -371.904 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.048 local terms energy: -146.914119 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -501.670987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.670987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.247758 (E_RNA) where: Base-Base interactions energy: -361.019 where: short stacking energy: -134.908 Base-Backbone interact. energy: -0.114 local terms energy: -141.115361 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -41.745 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -586.080140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.080140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239410 (E_RNA) where: Base-Base interactions energy: -419.654 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.055 local terms energy: -166.530760 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -571.537538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.537538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.923842 (E_RNA) where: Base-Base interactions energy: -409.782 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.002 local terms energy: -162.683199 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -556.694276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.694276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.083100 (E_RNA) where: Base-Base interactions energy: -409.037 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.777 local terms energy: -147.269131 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -44.701 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: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -559.085354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.085354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.160989 (E_RNA) where: Base-Base interactions energy: -399.206 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.021 local terms energy: -160.560609 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -543.059953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.059953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.364978 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.446 local terms energy: -141.176276 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -46.451 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: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -530.214711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.214711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.654288 (E_RNA) where: Base-Base interactions energy: -383.064 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.139 local terms energy: -147.451026 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -536.832862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.832862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.092768 (E_RNA) where: Base-Base interactions energy: -392.524 where: short stacking energy: -150.708 Base-Backbone interact. energy: -0.000 local terms energy: -144.568702 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -515.406905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.406905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.700985 (E_RNA) where: Base-Base interactions energy: -374.428 where: short stacking energy: -137.317 Base-Backbone interact. energy: 2.802 local terms energy: -144.161468 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -497.813066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.813066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.111222 (E_RNA) where: Base-Base interactions energy: -368.231 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.234 local terms energy: -129.646294 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -40.805 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: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -493.553593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.553593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.453958 (E_RNA) where: Base-Base interactions energy: -358.815 where: short stacking energy: -138.840 Base-Backbone interact. energy: -0.994 local terms energy: -134.645143 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -588.815461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.815461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.938544 (E_RNA) where: Base-Base interactions energy: -420.369 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.042 local terms energy: -168.527821 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -563.745446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.745446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.037615 (E_RNA) where: Base-Base interactions energy: -416.877 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.007 local terms energy: -147.275714 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -560.153992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.153992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.328759 (E_RNA) where: Base-Base interactions energy: -410.156 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.004 local terms energy: -150.168470 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -559.476177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.476177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.878358 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.021 local terms energy: -152.132558 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -543.100804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.100804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.466188 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.005 local terms energy: -144.720347 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -45.217 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: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -540.345563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.345563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.712412 (E_RNA) where: Base-Base interactions energy: -389.738 where: short stacking energy: -150.278 Base-Backbone interact. energy: -0.254 local terms energy: -150.836385 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -538.351019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.351019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.630632 (E_RNA) where: Base-Base interactions energy: -399.301 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.710 local terms energy: -139.664568 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 0.280 (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: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -532.317234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.317234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.600581 (E_RNA) where: Base-Base interactions energy: -392.150 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.012 local terms energy: -141.471609 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -519.514335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.514335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.170586 (E_RNA) where: Base-Base interactions energy: -381.440 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.009 local terms energy: -138.721499 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -517.571552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.571552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.783886 (E_RNA) where: Base-Base interactions energy: -381.214 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.007 local terms energy: -136.563833 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -46.416 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: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -582.092217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.092217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.121101 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.000 local terms energy: -158.196403 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -48.857 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -571.475869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.475869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786579 (E_RNA) where: Base-Base interactions energy: -412.557 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.007 local terms energy: -159.223346 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -46.404 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: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -555.454257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.454257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.772343 (E_RNA) where: Base-Base interactions energy: -392.129 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.284 local terms energy: -163.359808 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -552.924140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.924140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.670653 (E_RNA) where: Base-Base interactions energy: -400.373 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.002 local terms energy: -153.295601 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -546.806239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.806239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.965421 (E_RNA) where: Base-Base interactions energy: -401.522 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.001 local terms energy: -145.442062 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -45.368 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: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -548.550358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.550358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.831340 (E_RNA) where: Base-Base interactions energy: -394.756 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.047 local terms energy: -154.028062 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -49.675 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: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -536.352853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.352853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.625753 (E_RNA) where: Base-Base interactions energy: -405.387 where: short stacking energy: -160.775 Base-Backbone interact. energy: 3.093 local terms energy: -134.331963 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -45.710 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: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -506.594760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.594760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.990396 (E_RNA) where: Base-Base interactions energy: -383.907 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.636 local terms energy: -122.447575 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -514.819574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.819574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.637214 (E_RNA) where: Base-Base interactions energy: -378.065 where: short stacking energy: -143.366 Base-Backbone interact. energy: -0.011 local terms energy: -137.560789 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -46.202 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: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -511.519844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.519844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.238557 (E_RNA) where: Base-Base interactions energy: -384.826 where: short stacking energy: -154.910 Base-Backbone interact. energy: 0.056 local terms energy: -127.468815 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -582.168599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.168599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.355944 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.139 local terms energy: -160.477046 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -572.604042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.604042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824593 (E_RNA) where: Base-Base interactions energy: -413.956 where: short stacking energy: -165.852 Base-Backbone interact. energy: 0.298 local terms energy: -159.166716 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -558.718579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.718579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875724 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.391 local terms energy: -152.773568 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -44.869 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: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -562.099071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.099071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.381020 (E_RNA) where: Base-Base interactions energy: -397.314 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.255 local terms energy: -165.454317 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -543.621741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.621741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.091803 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -144.071 Base-Backbone interact. energy: -0.059 local terms energy: -152.665492 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -528.485202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.485202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.570408 (E_RNA) where: Base-Base interactions energy: -389.761 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.282 local terms energy: -139.766505 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 1.085 (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: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -525.027443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.027443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.299104 (E_RNA) where: Base-Base interactions energy: -379.313 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.002 local terms energy: -145.983375 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -44.023 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: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -529.814655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.814655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.264303 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.106 local terms energy: -148.419386 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -45.908 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: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -518.094953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.094953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.359700 (E_RNA) where: Base-Base interactions energy: -375.814 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.334 local terms energy: -142.211610 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -500.679117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.679117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.012915 (E_RNA) where: Base-Base interactions energy: -376.221 where: short stacking energy: -141.328 Base-Backbone interact. energy: -0.136 local terms energy: -124.655458 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -42.373 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: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -584.506308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.506308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723739 (E_RNA) where: Base-Base interactions energy: -414.570 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.576 local terms energy: -169.577504 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -582.677894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.677894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929265 (E_RNA) where: Base-Base interactions energy: -423.631 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.789 local terms energy: -158.509789 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -560.263824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.263824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.433736 (E_RNA) where: Base-Base interactions energy: -403.282 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.000 local terms energy: -157.151924 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -553.202894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.202894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.792345 (E_RNA) where: Base-Base interactions energy: -396.917 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.001 local terms energy: -156.874081 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -555.830463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.830463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.367073 (E_RNA) where: Base-Base interactions energy: -400.487 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.013 local terms energy: -156.744900 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -520.838314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.838314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.929427 (E_RNA) where: Base-Base interactions energy: -386.299 where: short stacking energy: -145.578 Base-Backbone interact. energy: -0.227 local terms energy: -134.403384 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -42.076 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: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -532.103699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.103699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.632675 (E_RNA) where: Base-Base interactions energy: -395.200 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.009 local terms energy: -137.423725 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -526.697878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.697878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.160510 (E_RNA) where: Base-Base interactions energy: -389.464 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.163 local terms energy: -137.532831 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -519.873800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.873800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.340376 (E_RNA) where: Base-Base interactions energy: -381.100 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.009 local terms energy: -139.231547 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -41.893 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: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -500.703324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.703324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.364159 (E_RNA) where: Base-Base interactions energy: -378.973 where: short stacking energy: -144.412 Base-Backbone interact. energy: -0.002 local terms energy: -122.389154 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -579.942286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.098865 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.125 local terms energy: -163.233773 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.760 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: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -562.801831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.801831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.337091 (E_RNA) where: Base-Base interactions energy: -410.166 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.034 local terms energy: -153.136692 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -44.726 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: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -560.820184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.820184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.497806 (E_RNA) where: Base-Base interactions energy: -408.251 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.001 local terms energy: -153.723622 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -561.317751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.317751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.445982 (E_RNA) where: Base-Base interactions energy: -404.639 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.042 local terms energy: -156.765002 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -548.462749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.462749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.830421 (E_RNA) where: Base-Base interactions energy: -388.264 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.000 local terms energy: -160.565614 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -47.966 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: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -520.603363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.603363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.006625 (E_RNA) where: Base-Base interactions energy: -386.907 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.105 local terms energy: -133.994530 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -538.338117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.338117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.677576 (E_RNA) where: Base-Base interactions energy: -396.118 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.361 local terms energy: -142.198562 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -46.631 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: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -524.375097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.375097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.939827 (E_RNA) where: Base-Base interactions energy: -379.339 where: short stacking energy: -151.492 Base-Backbone interact. energy: 0.746 local terms energy: -146.347005 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -522.212242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.212242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.602872 (E_RNA) where: Base-Base interactions energy: -385.101 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.157 local terms energy: -137.345115 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -44.129 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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -502.815160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.815160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.611222 (E_RNA) where: Base-Base interactions energy: -369.082 where: short stacking energy: -145.538 Base-Backbone interact. energy: -0.008 local terms energy: -134.521192 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -44.790 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: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -581.736053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.736053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.984184 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.031 local terms energy: -166.046052 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -571.960673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.960673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.152324 (E_RNA) where: Base-Base interactions energy: -414.147 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.000 local terms energy: -158.747778 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -564.570358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.570358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763527 (E_RNA) where: Base-Base interactions energy: -409.572 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.012 local terms energy: -155.264330 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -568.618141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.618141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.243490 (E_RNA) where: Base-Base interactions energy: -406.770 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.734 local terms energy: -161.739433 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -48.118 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: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -543.338930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.338930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.511020 (E_RNA) where: Base-Base interactions energy: -395.865 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.027 local terms energy: -148.428578 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -546.868414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.868414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.571432 (E_RNA) where: Base-Base interactions energy: -399.059 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.004 local terms energy: -148.508300 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -508.436205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.436205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.029346 (E_RNA) where: Base-Base interactions energy: -382.703 where: short stacking energy: -141.272 Base-Backbone interact. energy: 1.816 local terms energy: -128.142393 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -38.242 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -534.328084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.328084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.804668 (E_RNA) where: Base-Base interactions energy: -381.460 where: short stacking energy: -146.076 Base-Backbone interact. energy: -0.147 local terms energy: -153.196973 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -46.794 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: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -523.030950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.030950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.639972 (E_RNA) where: Base-Base interactions energy: -377.999 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.289 local terms energy: -145.351563 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -500.680615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.680615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.079468 (E_RNA) where: Base-Base interactions energy: -384.358 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.083 local terms energy: -116.638227 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -41.738 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -583.205990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.205990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474391 (E_RNA) where: Base-Base interactions energy: -424.065 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.001 local terms energy: -160.211487 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -570.116148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.116148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.225047 (E_RNA) where: Base-Base interactions energy: -410.306 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.239 local terms energy: -159.735055 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -564.936322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.936322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.265126 (E_RNA) where: Base-Base interactions energy: -408.159 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.058 local terms energy: -159.373285 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -559.434796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.434796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.810718 (E_RNA) where: Base-Base interactions energy: -405.829 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.320 local terms energy: -153.661629 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -46.782 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: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -542.680703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.680703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.984411 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.006 local terms energy: -146.851641 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -48.851 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: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -540.641860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.641860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.006558 (E_RNA) where: Base-Base interactions energy: -395.556 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.074 local terms energy: -145.742826 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.365 (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: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -531.635195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.635195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.822898 (E_RNA) where: Base-Base interactions energy: -391.602 where: short stacking energy: -148.236 Base-Backbone interact. energy: -0.002 local terms energy: -140.218612 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -512.628662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.628662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.893421 (E_RNA) where: Base-Base interactions energy: -375.704 where: short stacking energy: -137.313 Base-Backbone interact. energy: -0.073 local terms energy: -137.116440 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -525.904352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.904352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.535257 (E_RNA) where: Base-Base interactions energy: -388.067 where: short stacking energy: -153.171 Base-Backbone interact. energy: -0.383 local terms energy: -138.085205 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -508.576688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.576688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.937145 (E_RNA) where: Base-Base interactions energy: -381.278 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.582 local terms energy: -127.078069 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -44.093 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: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -580.540962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.540962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.573729 (E_RNA) where: Base-Base interactions energy: -416.175 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.003 local terms energy: -165.635188 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -573.388879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.388879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.502027 (E_RNA) where: Base-Base interactions energy: -410.757 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.004 local terms energy: -162.740834 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -44.485 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -564.129581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.299780 (E_RNA) where: Base-Base interactions energy: -408.744 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.003 local terms energy: -156.163851 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -564.197182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.197182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.418789 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -161.090 Base-Backbone interact. energy: 0.465 local terms energy: -158.829326 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -543.633279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.633279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.935562 (E_RNA) where: Base-Base interactions energy: -390.847 where: short stacking energy: -147.086 Base-Backbone interact. energy: -0.248 local terms energy: -153.035901 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -539.645425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.645425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.145252 (E_RNA) where: Base-Base interactions energy: -391.483 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.291 local terms energy: -148.371612 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -550.114970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.114970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.686899 (E_RNA) where: Base-Base interactions energy: -401.864 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.448 local terms energy: -148.382730 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -527.721157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.721157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.025484 (E_RNA) where: Base-Base interactions energy: -385.950 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.338 local terms energy: -141.736690 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -41.253 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: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -506.209208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.209208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.699881 (E_RNA) where: Base-Base interactions energy: -378.613 where: short stacking energy: -142.905 Base-Backbone interact. energy: 0.860 local terms energy: -128.946962 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -502.801025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.801025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.224085 (E_RNA) where: Base-Base interactions energy: -374.571 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.090 local terms energy: -128.563327 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -38.785 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: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -589.336587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.472767 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.123 local terms energy: -167.112355 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -50.930 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: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -575.428763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.428763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.953955 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.046 local terms energy: -160.283603 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -561.807766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.938205 (E_RNA) where: Base-Base interactions energy: -410.064 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.003 local terms energy: -153.285105 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -549.060754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.060754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.612095 (E_RNA) where: Base-Base interactions energy: -402.126 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.161 local terms energy: -147.324720 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -539.653266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.653266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.225618 (E_RNA) where: Base-Base interactions energy: -385.608 where: short stacking energy: -153.793 Base-Backbone interact. energy: -0.454 local terms energy: -154.163788 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -46.919 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: 398 Temperature: 1.150000 Total energy: -536.918622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.918622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.205663 (E_RNA) where: Base-Base interactions energy: -385.963 where: short stacking energy: -149.106 Base-Backbone interact. energy: -0.034 local terms energy: -151.208767 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -47.144 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: 398 Temperature: 1.200000 Total energy: -543.525147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.525147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.563882 (E_RNA) where: Base-Base interactions energy: -389.001 where: short stacking energy: -147.551 Base-Backbone interact. energy: -0.003 local terms energy: -154.559287 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -47.483 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: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -533.468245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.468245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.349264 (E_RNA) where: Base-Base interactions energy: -389.068 where: short stacking energy: -154.091 Base-Backbone interact. energy: -0.082 local terms energy: -145.445693 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -512.005892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.005892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.364097 (E_RNA) where: Base-Base interactions energy: -370.203 where: short stacking energy: -132.309 Base-Backbone interact. energy: -0.002 local terms energy: -142.159118 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -39.692 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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -495.455814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.455814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.614902 (E_RNA) where: Base-Base interactions energy: -364.628 where: short stacking energy: -138.342 Base-Backbone interact. energy: -0.094 local terms energy: -130.893382 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -43.240 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: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -588.813942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.813942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.894518 (E_RNA) where: Base-Base interactions energy: -419.960 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.211 local terms energy: -168.723012 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -48.629 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: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -576.997618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.997618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.300377 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.001 local terms energy: -158.038236 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -565.301453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.301453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663522 (E_RNA) where: Base-Base interactions energy: -406.217 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.006 local terms energy: -163.074328 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -555.234933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.539846 (E_RNA) where: Base-Base interactions energy: -404.744 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.075 local terms energy: -150.720793 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.914 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: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -546.661890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.661890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.472001 (E_RNA) where: Base-Base interactions energy: -398.275 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.156 local terms energy: -149.040273 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -45.617 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: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -540.668161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.668161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.826346 (E_RNA) where: Base-Base interactions energy: -395.579 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.002 local terms energy: -145.244949 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -44.213 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: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -518.541951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.541951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.925377 (E_RNA) where: Base-Base interactions energy: -373.228 where: short stacking energy: -147.624 Base-Backbone interact. energy: -0.360 local terms energy: -145.337709 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -539.164645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.164645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.985964 (E_RNA) where: Base-Base interactions energy: -388.875 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.058 local terms energy: -151.052129 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -43.608 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: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -512.655304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.655304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.858520 (E_RNA) where: Base-Base interactions energy: -372.507 where: short stacking energy: -144.330 Base-Backbone interact. energy: -0.004 local terms energy: -140.346623 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -42.022 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: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -500.940287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.940287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.760337 (E_RNA) where: Base-Base interactions energy: -376.848 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.336 local terms energy: -124.576543 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -587.345183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.345183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.438024 (E_RNA) where: Base-Base interactions energy: -421.904 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.001 local terms energy: -165.667525 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -578.120644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.120644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380347 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -169.134 Base-Backbone interact. energy: 1.533 local terms energy: -159.615513 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -50.794 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: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -578.470410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.470410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.637926 (E_RNA) where: Base-Base interactions energy: -416.105 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.007 local terms energy: -163.185134 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.168 (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: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -560.330100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.330100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.655510 (E_RNA) where: Base-Base interactions energy: -406.645 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.362 local terms energy: -153.648401 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -559.649300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.649300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.843426 (E_RNA) where: Base-Base interactions energy: -408.154 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.240 local terms energy: -151.449096 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -46.378 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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -552.076843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.076843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.816023 (E_RNA) where: Base-Base interactions energy: -396.701 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.002 local terms energy: -156.113558 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -44.455 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: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -526.195333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.195333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.473662 (E_RNA) where: Base-Base interactions energy: -383.564 where: short stacking energy: -146.269 Base-Backbone interact. energy: -0.295 local terms energy: -142.614620 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -43.561 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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -528.098139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.098139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.323513 (E_RNA) where: Base-Base interactions energy: -383.244 where: short stacking energy: -151.258 Base-Backbone interact. energy: -0.677 local terms energy: -144.953261 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -511.156334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.156334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.369663 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.038 local terms energy: -126.087542 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -42.376 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: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -498.789614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.789614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.809161 (E_RNA) where: Base-Base interactions energy: -371.015 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.045 local terms energy: -128.342823 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -586.214997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.214997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.639038 (E_RNA) where: Base-Base interactions energy: -425.158 where: short stacking energy: -171.493 Base-Backbone interact. energy: -0.248 local terms energy: -161.233474 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -570.325426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.325426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.465792 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.002 local terms energy: -147.559846 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -571.856170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.927706 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.003 local terms energy: -156.268582 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.072 (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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -551.751912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.751912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.831026 (E_RNA) where: Base-Base interactions energy: -395.113 where: short stacking energy: -153.964 Base-Backbone interact. energy: -0.001 local terms energy: -156.716530 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -546.881263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.407316 (E_RNA) where: Base-Base interactions energy: -391.154 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.006 local terms energy: -156.247199 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -45.034 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: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -543.974548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.974548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.073949 (E_RNA) where: Base-Base interactions energy: -395.050 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.006 local terms energy: -149.017149 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -537.808166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.808166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.107218 (E_RNA) where: Base-Base interactions energy: -386.078 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.061 local terms energy: -151.967339 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -519.446182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.446182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.254691 (E_RNA) where: Base-Base interactions energy: -370.376 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.071 local terms energy: -149.807465 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -510.173286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.173286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.758268 (E_RNA) where: Base-Base interactions energy: -374.254 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.451 local terms energy: -137.366244 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -507.861604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.861604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.458821 (E_RNA) where: Base-Base interactions energy: -371.693 where: short stacking energy: -144.039 Base-Backbone interact. energy: 0.596 local terms energy: -137.361910 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -44.171 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: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -585.499884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.499884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679601 (E_RNA) where: Base-Base interactions energy: -422.246 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.000 local terms energy: -163.432925 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -565.813952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.813952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.318235 (E_RNA) where: Base-Base interactions energy: -404.065 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.000 local terms energy: -163.588169 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -570.006532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.006532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.108794 (E_RNA) where: Base-Base interactions energy: -413.003 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.290 local terms energy: -156.816067 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -47.612 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: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -557.282912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.282912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553097 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.028 local terms energy: -145.446751 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -47.448 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: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -544.424953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.424953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.636463 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.126 local terms energy: -139.459305 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -44.825 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: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -542.622562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.622562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.064492 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -153.283 Base-Backbone interact. energy: -0.101 local terms energy: -147.415275 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -539.540750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.540750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.686009 (E_RNA) where: Base-Base interactions energy: -398.337 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.007 local terms energy: -141.342104 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -44.712 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: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -528.557578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.557578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.083433 (E_RNA) where: Base-Base interactions energy: -380.385 where: short stacking energy: -144.464 Base-Backbone interact. energy: -0.002 local terms energy: -148.696827 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -44.878 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: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -499.730422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.730422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.542560 (E_RNA) where: Base-Base interactions energy: -370.615 where: short stacking energy: -143.520 Base-Backbone interact. energy: -0.218 local terms energy: -129.709374 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -38.370 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: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -504.871489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.871489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.988711 (E_RNA) where: Base-Base interactions energy: -368.657 where: short stacking energy: -145.237 Base-Backbone interact. energy: -0.234 local terms energy: -136.716646 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -580.431937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.431937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.541918 (E_RNA) where: Base-Base interactions energy: -418.097 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.244 local terms energy: -162.593495 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -581.628294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.628294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.097949 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.004 local terms energy: -165.380803 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -568.612710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.912332 (E_RNA) where: Base-Base interactions energy: -413.089 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.123 local terms energy: -156.092163 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -559.311291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.311291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.756902 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.001 local terms energy: -163.761317 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -48.906 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: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -545.103407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.103407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.503596 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -151.261 Base-Backbone interact. energy: 0.031 local terms energy: -140.903209 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -46.352 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: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -551.151898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.151898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.406524 (E_RNA) where: Base-Base interactions energy: -399.247 where: short stacking energy: -155.603 Base-Backbone interact. energy: -0.001 local terms energy: -152.157987 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -537.831447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.831447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.076213 (E_RNA) where: Base-Base interactions energy: -389.338 where: short stacking energy: -148.999 Base-Backbone interact. energy: -0.435 local terms energy: -148.303593 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -506.924744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.924744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.944990 (E_RNA) where: Base-Base interactions energy: -377.632 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.746 local terms energy: -129.567361 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -516.356190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.356190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.660473 (E_RNA) where: Base-Base interactions energy: -384.505 where: short stacking energy: -147.906 Base-Backbone interact. energy: -0.001 local terms energy: -132.155175 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -507.928195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.928195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.131408 (E_RNA) where: Base-Base interactions energy: -385.770 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.163 local terms energy: -126.850810 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -586.543720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.543720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.086498 (E_RNA) where: Base-Base interactions energy: -423.328 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.046 local terms energy: -163.712397 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -51.984 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: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -580.929019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.929019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.035970 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.240 local terms energy: -164.828219 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -573.473236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.473236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.712977 (E_RNA) where: Base-Base interactions energy: -415.368 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.001 local terms energy: -158.853044 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -563.721596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.721596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.905813 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.161 local terms energy: -154.580462 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -49.217 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: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -552.276543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.276543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.423533 (E_RNA) where: Base-Base interactions energy: -399.317 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.300 local terms energy: -152.806767 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -43.948 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: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -538.215551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.215551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.872328 (E_RNA) where: Base-Base interactions energy: -387.413 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.333 local terms energy: -151.127174 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -531.241211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.241211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.387117 (E_RNA) where: Base-Base interactions energy: -390.499 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.590 local terms energy: -140.298142 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -44.823 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: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -500.810896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.810896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.512268 (E_RNA) where: Base-Base interactions energy: -379.847 where: short stacking energy: -146.683 Base-Backbone interact. energy: -0.022 local terms energy: -121.642938 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -531.296257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.296257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.560168 (E_RNA) where: Base-Base interactions energy: -385.137 where: short stacking energy: -144.803 Base-Backbone interact. energy: -0.706 local terms energy: -146.642490 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -509.103983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.103983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.672381 (E_RNA) where: Base-Base interactions energy: -379.290 where: short stacking energy: -140.432 Base-Backbone interact. energy: -0.016 local terms energy: -130.366337 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -44.347 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: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -579.552870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.552870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.685980 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.648 local terms energy: -160.367952 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -587.063660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.063660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.129336 (E_RNA) where: Base-Base interactions energy: -420.324 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.657 local terms energy: -166.148033 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -47.713 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: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -568.871544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.871544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015564 (E_RNA) where: Base-Base interactions energy: -414.766 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.050 local terms energy: -154.448124 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.144 (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: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -553.334646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.334646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.427380 (E_RNA) where: Base-Base interactions energy: -402.502 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.004 local terms energy: -150.921550 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -46.088 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: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -547.101204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.101204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.241379 (E_RNA) where: Base-Base interactions energy: -401.249 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.015 local terms energy: -145.977740 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -553.057524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.057524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.221744 (E_RNA) where: Base-Base interactions energy: -400.527 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.579 local terms energy: -152.115849 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -46.558 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: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -543.796191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.796191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.098246 (E_RNA) where: Base-Base interactions energy: -400.204 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.046 local terms energy: -143.847571 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -45.355 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: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -526.096411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.096411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.934875 (E_RNA) where: Base-Base interactions energy: -391.162 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.008 local terms energy: -135.961916 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -490.222136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.222136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.427937 (E_RNA) where: Base-Base interactions energy: -350.543 where: short stacking energy: -126.506 Base-Backbone interact. energy: -0.328 local terms energy: -139.557307 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -41.496 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: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -501.294550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.294550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.704322 (E_RNA) where: Base-Base interactions energy: -378.052 where: short stacking energy: -148.367 Base-Backbone interact. energy: -0.032 local terms energy: -123.620266 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -575.058414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.058414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271933 (E_RNA) where: Base-Base interactions energy: -409.272 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.002 local terms energy: -165.998755 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -46.613 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: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -572.351230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.351230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.484222 (E_RNA) where: Base-Base interactions energy: -406.794 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.090 local terms energy: -165.600355 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -49.486 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: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -562.501079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.501079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.723599 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.004 local terms energy: -154.822103 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -553.432967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.432967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.711096 (E_RNA) where: Base-Base interactions energy: -403.080 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.660 local terms energy: -149.970817 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -540.694102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.694102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.911572 (E_RNA) where: Base-Base interactions energy: -403.592 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.249 local terms energy: -139.931280 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.861 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -525.841870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.841870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.994305 (E_RNA) where: Base-Base interactions energy: -381.023 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.029 local terms energy: -144.942470 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -539.744909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.744909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.104226 (E_RNA) where: Base-Base interactions energy: -391.640 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.865 local terms energy: -149.009739 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -527.739422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.739422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.822801 (E_RNA) where: Base-Base interactions energy: -378.770 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.093 local terms energy: -148.960428 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -41.673 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: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -510.099789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.099789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.477758 (E_RNA) where: Base-Base interactions energy: -379.579 where: short stacking energy: -149.358 Base-Backbone interact. energy: 1.027 local terms energy: -131.926071 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -45.271 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: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -510.890260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.890260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.235296 (E_RNA) where: Base-Base interactions energy: -373.939 where: short stacking energy: -143.957 Base-Backbone interact. energy: -0.986 local terms energy: -136.310776 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -39.158 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: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -581.114756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.114756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.154530 (E_RNA) where: Base-Base interactions energy: -421.068 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.004 local terms energy: -160.082673 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -52.335 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: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -591.930654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.930654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077779 (E_RNA) where: Base-Base interactions energy: -425.492 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.000 local terms energy: -166.742390 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.147 (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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -566.000951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.000951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.209427 (E_RNA) where: Base-Base interactions energy: -411.358 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.006 local terms energy: -155.726245 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -567.153033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.153033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.393785 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.096 local terms energy: -152.998669 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.872 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: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -555.401791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.401791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.626184 (E_RNA) where: Base-Base interactions energy: -407.464 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.076 local terms energy: -148.271101 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -547.862348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.862348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.328325 (E_RNA) where: Base-Base interactions energy: -401.826 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.011 local terms energy: -148.115476 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -517.850232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.850232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.294676 (E_RNA) where: Base-Base interactions energy: -385.541 where: short stacking energy: -146.856 Base-Backbone interact. energy: -1.204 local terms energy: -131.549394 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -533.578921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.578921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.756350 (E_RNA) where: Base-Base interactions energy: -379.094 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.005 local terms energy: -154.884068 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -518.415850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.415850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.167325 (E_RNA) where: Base-Base interactions energy: -376.516 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.098 local terms energy: -142.553009 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -43.268 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: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -515.395145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.395145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.581461 (E_RNA) where: Base-Base interactions energy: -373.627 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.227 local terms energy: -141.727296 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -46.963 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: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -573.991759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.991759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.170755 (E_RNA) where: Base-Base interactions energy: -415.273 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.000 local terms energy: -160.518937 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -569.305621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.305621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.693819 (E_RNA) where: Base-Base interactions energy: -412.781 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.220 local terms energy: -156.692774 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -567.946634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.946634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186743 (E_RNA) where: Base-Base interactions energy: -406.733 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.000 local terms energy: -161.453341 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -48.953 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: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -550.885149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.885149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.161312 (E_RNA) where: Base-Base interactions energy: -392.330 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.211 local terms energy: -159.558390 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -548.851224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.851224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.114334 (E_RNA) where: Base-Base interactions energy: -399.748 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.002 local terms energy: -149.952023 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -539.510737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.510737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.912850 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -145.393 Base-Backbone interact. energy: 0.004 local terms energy: -146.724672 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.402 (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: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -542.467178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.467178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.882426 (E_RNA) where: Base-Base interactions energy: -396.624 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.002 local terms energy: -146.256644 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -524.975919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.975919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.460491 (E_RNA) where: Base-Base interactions energy: -392.466 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.024 local terms energy: -132.970662 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -42.206 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: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -522.652108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.652108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.065112 (E_RNA) where: Base-Base interactions energy: -386.439 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.007 local terms energy: -136.618735 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -516.987109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.987109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.953847 (E_RNA) where: Base-Base interactions energy: -392.974 where: short stacking energy: -154.375 Base-Backbone interact. energy: -0.612 local terms energy: -124.368012 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -581.146376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.146376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.355797 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.636 local terms energy: -167.096149 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -570.049006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.049006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.586701 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.002 local terms energy: -150.159405 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -48.076 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: 409 Temperature: 1.000000 Total energy: -566.781999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.781999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.853347 (E_RNA) where: Base-Base interactions energy: -409.535 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.054 local terms energy: -157.264885 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -547.435909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.435909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.688779 (E_RNA) where: Base-Base interactions energy: -402.373 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.099 local terms energy: -145.216637 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -45.455 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: 409 Temperature: 1.100000 Total energy: -560.404062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.404062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.477015 (E_RNA) where: Base-Base interactions energy: -404.593 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.052 local terms energy: -155.832325 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -533.136005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.136005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.032908 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -150.978 Base-Backbone interact. energy: 2.129 local terms energy: -151.792529 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -540.407251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.407251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.614687 (E_RNA) where: Base-Base interactions energy: -396.750 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.083 local terms energy: -144.611412 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -525.193767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.193767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.529330 (E_RNA) where: Base-Base interactions energy: -378.614 where: short stacking energy: -149.600 Base-Backbone interact. energy: -0.003 local terms energy: -146.912480 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -499.709051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.709051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.978420 (E_RNA) where: Base-Base interactions energy: -372.971 where: short stacking energy: -141.255 Base-Backbone interact. energy: -0.178 local terms energy: -126.829369 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -516.499902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.499902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.902702 (E_RNA) where: Base-Base interactions energy: -389.795 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.170 local terms energy: -126.937028 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -43.218 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: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -578.276056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.276056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.437315 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.003 local terms energy: -163.244694 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -48.741 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: 410 Temperature: 0.950000 Total energy: -575.166114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.166114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.357540 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.000 local terms energy: -161.514606 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -571.411389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.411389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.519009 (E_RNA) where: Base-Base interactions energy: -414.268 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.003 local terms energy: -157.247708 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -50.982 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: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -558.657453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.657453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.906805 (E_RNA) where: Base-Base interactions energy: -404.801 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.239 local terms energy: -153.867501 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -45.361 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: 410 Temperature: 1.100000 Total energy: -552.068299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.068299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.292046 (E_RNA) where: Base-Base interactions energy: -395.463 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.520 local terms energy: -156.309436 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -44.274 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: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -541.830614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.830614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.232248 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.289 local terms energy: -148.686593 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -47.715 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: 410 Temperature: 1.200000 Total energy: -525.030137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.030137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.148803 (E_RNA) where: Base-Base interactions energy: -398.698 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.340 local terms energy: -126.111356 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -39.360 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: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -526.732762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.732762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.142527 (E_RNA) where: Base-Base interactions energy: -379.453 where: short stacking energy: -147.842 Base-Backbone interact. energy: 0.030 local terms energy: -147.719683 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -44.939 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: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -508.627960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.627960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.078817 (E_RNA) where: Base-Base interactions energy: -367.064 where: short stacking energy: -146.076 Base-Backbone interact. energy: -0.081 local terms energy: -141.934245 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -46.617 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: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -491.530056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.530056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.607192 (E_RNA) where: Base-Base interactions energy: -369.564 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.023 local terms energy: -124.244193 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -43.398 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: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -579.486000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.486000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.763157 (E_RNA) where: Base-Base interactions energy: -416.670 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.001 local terms energy: -163.091985 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.856 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: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -578.749530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.749530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851569 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -170.936 Base-Backbone interact. energy: -0.045 local terms energy: -158.835331 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -559.461292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.600897 (E_RNA) where: Base-Base interactions energy: -400.081 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.292 local terms energy: -159.619491 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -556.390319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.390319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.845017 (E_RNA) where: Base-Base interactions energy: -404.897 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.001 local terms energy: -151.946552 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -552.319959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.319959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.905563 (E_RNA) where: Base-Base interactions energy: -397.795 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.105 local terms energy: -155.006112 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -46.794 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: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -552.874276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.874276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.017543 (E_RNA) where: Base-Base interactions energy: -403.604 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.022 local terms energy: -149.391907 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -44.850 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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -527.949022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.949022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.151926 (E_RNA) where: Base-Base interactions energy: -395.782 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.042 local terms energy: -132.562309 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -528.131825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.131825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.706115 (E_RNA) where: Base-Base interactions energy: -387.611 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.209 local terms energy: -140.886403 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -45.533 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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -517.518153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.518153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.213755 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -139.109 Base-Backbone interact. energy: -0.058 local terms energy: -144.070173 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -489.483969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.483969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.768727 (E_RNA) where: Base-Base interactions energy: -358.366 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.159 local terms energy: -131.243468 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -573.217678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.217678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.520507 (E_RNA) where: Base-Base interactions energy: -410.341 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.123 local terms energy: -163.056930 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -574.463917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.463917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.586976 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.489 local terms energy: -156.060172 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -45.967 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: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -559.434626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.434626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.829071 (E_RNA) where: Base-Base interactions energy: -403.853 where: short stacking energy: -160.748 Base-Backbone interact. energy: -1.087 local terms energy: -154.889258 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -554.619921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.619921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.885510 (E_RNA) where: Base-Base interactions energy: -403.883 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.051 local terms energy: -150.951831 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -45.430 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: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -556.949837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.949837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.436875 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.012 local terms energy: -153.446723 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -44.000 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: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -555.230775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.230775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.630347 (E_RNA) where: Base-Base interactions energy: -406.860 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.015 local terms energy: -148.755330 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -48.582 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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -532.057049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.057049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.540292 (E_RNA) where: Base-Base interactions energy: -390.260 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.003 local terms energy: -142.277929 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -519.741324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.741324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.155844 (E_RNA) where: Base-Base interactions energy: -363.601 where: short stacking energy: -139.587 Base-Backbone interact. energy: -0.588 local terms energy: -158.185667 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -533.155376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.155376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.400282 (E_RNA) where: Base-Base interactions energy: -389.246 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.132 local terms energy: -144.022609 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -47.870 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: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -511.040238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.040238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.718530 (E_RNA) where: Base-Base interactions energy: -370.118 where: short stacking energy: -143.257 Base-Backbone interact. energy: -0.122 local terms energy: -141.478251 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -579.834522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.834522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.055929 (E_RNA) where: Base-Base interactions energy: -414.625 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.230 local terms energy: -166.650246 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -574.084274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.084274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.369697 (E_RNA) where: Base-Base interactions energy: -412.427 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.006 local terms energy: -161.936439 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -46.982 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: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -562.991257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.991257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.325526 (E_RNA) where: Base-Base interactions energy: -402.041 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.116 local terms energy: -161.167902 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -560.679839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.679839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.980396 (E_RNA) where: Base-Base interactions energy: -409.730 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.638 local terms energy: -150.612575 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -556.161878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.161878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.931478 (E_RNA) where: Base-Base interactions energy: -401.029 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.004 local terms energy: -155.898127 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -45.794 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: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -548.462836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.462836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.791765 (E_RNA) where: Base-Base interactions energy: -397.212 where: short stacking energy: -154.887 Base-Backbone interact. energy: -0.112 local terms energy: -151.468166 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -45.291 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: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -534.439121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.439121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.676334 (E_RNA) where: Base-Base interactions energy: -391.749 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.010 local terms energy: -142.917386 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -530.992588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.992588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442565 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.282 local terms energy: -140.067714 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -44.476 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: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -519.828252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.828252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.142057 (E_RNA) where: Base-Base interactions energy: -377.725 where: short stacking energy: -137.442 Base-Backbone interact. energy: -0.085 local terms energy: -142.332546 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -45.386 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: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -504.556768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.556768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.028716 (E_RNA) where: Base-Base interactions energy: -378.292 where: short stacking energy: -146.022 Base-Backbone interact. energy: -0.247 local terms energy: -126.489348 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -42.665 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: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -588.450647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.450647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512568 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.001 local terms energy: -167.999603 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -575.695337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.695337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.793858 (E_RNA) where: Base-Base interactions energy: -415.587 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.281 local terms energy: -159.926080 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.262 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: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -560.924258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.924258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.190922 (E_RNA) where: Base-Base interactions energy: -409.364 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.008 local terms energy: -151.818197 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -564.354685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.354685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.447974 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.131 local terms energy: -157.748658 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -51.626 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: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -560.035975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.035975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.343835 (E_RNA) where: Base-Base interactions energy: -397.252 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.509 local terms energy: -162.964054 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -551.050848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.050848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.301071 (E_RNA) where: Base-Base interactions energy: -397.271 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.036 local terms energy: -154.994070 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -526.379854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.379854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.604245 (E_RNA) where: Base-Base interactions energy: -389.184 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.003 local terms energy: -138.810801 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -530.416206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.416206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.423052 (E_RNA) where: Base-Base interactions energy: -382.660 where: short stacking energy: -148.905 Base-Backbone interact. energy: -0.002 local terms energy: -148.760588 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -501.972669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.972669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.735057 (E_RNA) where: Base-Base interactions energy: -375.592 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.190 local terms energy: -126.952957 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -43.503 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: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -514.785654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.785654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.456802 (E_RNA) where: Base-Base interactions energy: -372.060 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.017 local terms energy: -144.279881 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -587.636390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.830364 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.000 local terms energy: -166.498856 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.988 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: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -575.681882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.756601 (E_RNA) where: Base-Base interactions energy: -410.890 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.017 local terms energy: -164.849696 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -562.516298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.516298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.698897 (E_RNA) where: Base-Base interactions energy: -411.108 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.630 local terms energy: -150.961617 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -559.479881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.479881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.005773 (E_RNA) where: Base-Base interactions energy: -404.022 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.127 local terms energy: -156.475493 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -549.346732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.346732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.599974 (E_RNA) where: Base-Base interactions energy: -403.223 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.004 local terms energy: -146.372925 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -46.864 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: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -533.568931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.568931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.780012 (E_RNA) where: Base-Base interactions energy: -384.335 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.742 local terms energy: -148.938711 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -550.942485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.942485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.553136 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -154.734 Base-Backbone interact. energy: -0.217 local terms energy: -158.039227 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -543.551101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.551101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.722113 (E_RNA) where: Base-Base interactions energy: -402.079 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.005 local terms energy: -143.350477 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -511.633950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.633950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.063751 (E_RNA) where: Base-Base interactions energy: -380.713 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.284 local terms energy: -131.827932 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -516.160557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.160557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.697030 (E_RNA) where: Base-Base interactions energy: -374.736 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.129 local terms energy: -141.989276 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -587.843820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.843820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.387068 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.001 local terms energy: -164.522778 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -47.399 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -575.422861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.422861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.474068 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.002 local terms energy: -153.146555 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -573.794682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.794682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.015027 (E_RNA) where: Base-Base interactions energy: -411.812 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.007 local terms energy: -162.588745 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -554.400475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.400475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.504938 (E_RNA) where: Base-Base interactions energy: -399.257 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.020 local terms energy: -155.227170 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -45.388 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: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -547.161146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.161146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.433092 (E_RNA) where: Base-Base interactions energy: -402.538 where: short stacking energy: -158.595 Base-Backbone interact. energy: 0.390 local terms energy: -145.583797 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -43.959 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: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -532.192421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.192421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.609258 (E_RNA) where: Base-Base interactions energy: -381.246 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.004 local terms energy: -151.359536 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -45.437 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: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -540.215555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.215555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.544178 (E_RNA) where: Base-Base interactions energy: -390.991 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.001 local terms energy: -151.358596 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -527.312539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.312539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.505020 (E_RNA) where: Base-Base interactions energy: -388.853 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.005 local terms energy: -138.646877 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -44.925 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: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -509.027668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.027668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.401806 (E_RNA) where: Base-Base interactions energy: -380.505 where: short stacking energy: -146.189 Base-Backbone interact. energy: -0.332 local terms energy: -128.565400 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -44.941 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: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -521.404736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.404736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.896900 (E_RNA) where: Base-Base interactions energy: -390.346 where: short stacking energy: -142.776 Base-Backbone interact. energy: -0.145 local terms energy: -131.405158 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -43.475 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: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -586.890375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.130580 (E_RNA) where: Base-Base interactions energy: -414.109 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.001 local terms energy: -173.020399 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -580.252708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.252708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.499027 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.004 local terms energy: -166.314526 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -49.409 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: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -567.001746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.001746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.165100 (E_RNA) where: Base-Base interactions energy: -412.824 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.213 local terms energy: -154.127738 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -560.638053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.638053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.855886 (E_RNA) where: Base-Base interactions energy: -405.146 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.007 local terms energy: -155.715127 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -551.175558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.175558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.506191 (E_RNA) where: Base-Base interactions energy: -402.787 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.005 local terms energy: -148.713660 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -48.431 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: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -553.906939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.906939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.451753 (E_RNA) where: Base-Base interactions energy: -398.910 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.001 local terms energy: -155.540261 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -48.582 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: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -544.302794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.302794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.525327 (E_RNA) where: Base-Base interactions energy: -405.866 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.296 local terms energy: -138.445612 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -520.908068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.908068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.548161 (E_RNA) where: Base-Base interactions energy: -386.908 where: short stacking energy: -150.442 Base-Backbone interact. energy: -0.181 local terms energy: -134.458277 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -45.371 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: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -505.032886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.032886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.540417 (E_RNA) where: Base-Base interactions energy: -368.060 where: short stacking energy: -145.403 Base-Backbone interact. energy: -0.035 local terms energy: -137.749175 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.508 (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: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -509.867637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.867637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.624843 (E_RNA) where: Base-Base interactions energy: -373.850 where: short stacking energy: -146.873 Base-Backbone interact. energy: -0.004 local terms energy: -136.770648 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -587.354605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.354605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.532303 (E_RNA) where: Base-Base interactions energy: -425.253 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.173 local terms energy: -162.106000 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -51.191 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: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -569.633919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.633919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.753163 (E_RNA) where: Base-Base interactions energy: -409.930 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.579 local terms energy: -159.244333 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -46.830 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: 418 Temperature: 1.000000 Total energy: -570.911446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.911446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.304995 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.003 local terms energy: -156.196163 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -557.443733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.443733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.626722 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.002 local terms energy: -155.714553 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -558.221120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.221120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.349554 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.001 local terms energy: -154.591290 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -539.616935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.616935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.228531 (E_RNA) where: Base-Base interactions energy: -387.594 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.390 local terms energy: -152.244266 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -526.904620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.904620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.540632 (E_RNA) where: Base-Base interactions energy: -385.968 where: short stacking energy: -146.884 Base-Backbone interact. energy: 1.906 local terms energy: -143.479112 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -48.654 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: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -531.185440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.185440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.222718 (E_RNA) where: Base-Base interactions energy: -389.293 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.091 local terms energy: -142.838982 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -522.394052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.394052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.773838 (E_RNA) where: Base-Base interactions energy: -386.126 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.204 local terms energy: -136.444003 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -44.529 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: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -509.811249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.811249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.985226 (E_RNA) where: Base-Base interactions energy: -379.871 where: short stacking energy: -144.232 Base-Backbone interact. energy: 0.189 local terms energy: -130.464308 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -11.676 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -579.848364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.848364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.399603 (E_RNA) where: Base-Base interactions energy: -411.718 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.164 local terms energy: -168.964810 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -578.279301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.279301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.357451 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.000 local terms energy: -158.250143 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -47.017 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -568.718746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.718746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.040613 (E_RNA) where: Base-Base interactions energy: -413.888 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.575 local terms energy: -154.632077 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -562.487897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.487897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.736471 (E_RNA) where: Base-Base interactions energy: -404.456 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.239 local terms energy: -158.331744 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.249 (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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -556.234592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.234592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.443163 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.401 local terms energy: -160.799052 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -520.423861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.423861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.921361 (E_RNA) where: Base-Base interactions energy: -380.978 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.009 local terms energy: -139.935062 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -539.471020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.471020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.217832 (E_RNA) where: Base-Base interactions energy: -389.973 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.002 local terms energy: -152.478704 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -531.265969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.265969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.015715 (E_RNA) where: Base-Base interactions energy: -387.477 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.158 local terms energy: -146.412829 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -515.289056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.289056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.841040 (E_RNA) where: Base-Base interactions energy: -390.963 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.129 local terms energy: -124.748209 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -44.929 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: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -507.307369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.307369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.696611 (E_RNA) where: Base-Base interactions energy: -371.884 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.002 local terms energy: -135.810806 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -45.258 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: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -586.394482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.394482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.572859 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.001 local terms energy: -165.325865 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -52.445 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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -566.411789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.411789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.529674 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.004 local terms energy: -149.094257 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -564.003127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.003127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.188801 (E_RNA) where: Base-Base interactions energy: -403.047 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.043 local terms energy: -161.098043 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -50.868 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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -564.670271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.670271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.030951 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.002 local terms energy: -153.561893 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.944 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: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -559.201662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.201662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716416 (E_RNA) where: Base-Base interactions energy: -399.557 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.043 local terms energy: -160.117142 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -535.022970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.022970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.435345 (E_RNA) where: Base-Base interactions energy: -385.291 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.628 local terms energy: -149.516371 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -45.178 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: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -534.273828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.273828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.935292 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -151.733 Base-Backbone interact. energy: -0.015 local terms energy: -151.198745 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -44.489 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: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -529.642544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.642544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.868179 (E_RNA) where: Base-Base interactions energy: -401.415 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.019 local terms energy: -132.924543 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -511.808394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.808394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.472971 (E_RNA) where: Base-Base interactions energy: -379.569 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.860 local terms energy: -132.044190 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -46.358 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: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -509.786218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.786218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.255107 (E_RNA) where: Base-Base interactions energy: -381.128 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.171 local terms energy: -128.955722 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -584.051282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.051282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.163640 (E_RNA) where: Base-Base interactions energy: -416.107 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.002 local terms energy: -168.054950 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -580.008760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.008760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.161995 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.165 local terms energy: -156.781965 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.878 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: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -558.457107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.457107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.835069 (E_RNA) where: Base-Base interactions energy: -392.594 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.004 local terms energy: -166.628232 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -567.602962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.602962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.208208 (E_RNA) where: Base-Base interactions energy: -405.880 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.002 local terms energy: -162.326345 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -48.858 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: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -545.283536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.283536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.435281 (E_RNA) where: Base-Base interactions energy: -396.705 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.001 local terms energy: -148.729298 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -540.454616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.454616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.456153 (E_RNA) where: Base-Base interactions energy: -393.332 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.629 local terms energy: -151.517298 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -531.256456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.256456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.954981 (E_RNA) where: Base-Base interactions energy: -390.446 where: short stacking energy: -151.644 Base-Backbone interact. energy: -0.951 local terms energy: -140.557150 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -528.986987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.986987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.415721 (E_RNA) where: Base-Base interactions energy: -395.032 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.004 local terms energy: -134.379132 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -519.409483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.409483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.522636 (E_RNA) where: Base-Base interactions energy: -401.059 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.322 local terms energy: -118.141245 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -5.201 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -44.363 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: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -513.068017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.068017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.588793 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -146.161 Base-Backbone interact. energy: -0.310 local terms energy: -127.535895 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -579.786311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.786311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.099735 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.001 local terms energy: -160.034064 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -50.539 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: 422 Temperature: 0.950000 Total energy: -576.854074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.854074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.942359 (E_RNA) where: Base-Base interactions energy: -423.007 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.193 local terms energy: -153.742325 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -577.197684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.197684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634604 (E_RNA) where: Base-Base interactions energy: -416.985 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.001 local terms energy: -160.648549 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -47.573 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -561.708772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.708772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.170201 (E_RNA) where: Base-Base interactions energy: -413.299 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.002 local terms energy: -150.620490 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -545.629570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.629570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.028352 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.001 local terms energy: -146.774611 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -544.817843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.817843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.214065 (E_RNA) where: Base-Base interactions energy: -391.717 where: short stacking energy: -144.565 Base-Backbone interact. energy: -0.003 local terms energy: -153.494193 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -44.037 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: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -522.416222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.416222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.640944 (E_RNA) where: Base-Base interactions energy: -393.179 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.005 local terms energy: -129.456267 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -526.817965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.817965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.231099 (E_RNA) where: Base-Base interactions energy: -379.664 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.408 local terms energy: -147.158841 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -515.014933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.014933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.392078 (E_RNA) where: Base-Base interactions energy: -386.751 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.050 local terms energy: -129.974872 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -502.699460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.699460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.166255 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -142.957 Base-Backbone interact. energy: -0.229 local terms energy: -117.387109 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -572.160321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420910 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.003 local terms energy: -161.898902 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -567.209771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.209771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580125 (E_RNA) where: Base-Base interactions energy: -405.946 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.048 local terms energy: -161.586617 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -46.559 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: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -563.414175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.414175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.610340 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.007 local terms energy: -166.591817 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.557 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: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -558.583621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.583621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.914042 (E_RNA) where: Base-Base interactions energy: -401.001 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.263 local terms energy: -157.650104 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -546.182747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.182747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.349481 (E_RNA) where: Base-Base interactions energy: -401.613 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.015 local terms energy: -145.580587 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -536.742747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.742747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.107799 (E_RNA) where: Base-Base interactions energy: -393.306 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.714 local terms energy: -143.291540 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -534.391535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.391535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.705654 (E_RNA) where: Base-Base interactions energy: -398.372 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.002 local terms energy: -136.331349 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -48.405 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: 423 Temperature: 1.250000 Total energy: -523.897177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.897177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.760648 (E_RNA) where: Base-Base interactions energy: -387.090 where: short stacking energy: -147.032 Base-Backbone interact. energy: -0.002 local terms energy: -137.865767 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -525.970792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.970792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.826950 (E_RNA) where: Base-Base interactions energy: -381.161 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.293 local terms energy: -145.372166 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -47.946 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: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -506.131983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.131983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.486170 (E_RNA) where: Base-Base interactions energy: -373.679 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.272 local terms energy: -132.534524 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -40.227 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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -586.532289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.532289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.748016 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.001 local terms energy: -163.435187 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -578.212649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.212649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.424825 (E_RNA) where: Base-Base interactions energy: -409.374 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.012 local terms energy: -169.038809 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -573.072674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.072674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.229497 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.002 local terms energy: -161.943659 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -547.795045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.795045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.141608 (E_RNA) where: Base-Base interactions energy: -400.528 where: short stacking energy: -153.316 Base-Backbone interact. energy: -0.006 local terms energy: -149.934377 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -554.992287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.992287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.557149 (E_RNA) where: Base-Base interactions energy: -399.570 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.003 local terms energy: -156.083720 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.565 (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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -546.739022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.739022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.894182 (E_RNA) where: Base-Base interactions energy: -395.658 where: short stacking energy: -154.990 Base-Backbone interact. energy: 0.880 local terms energy: -152.116498 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -45.604 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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -525.859873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.859873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.591798 (E_RNA) where: Base-Base interactions energy: -385.005 where: short stacking energy: -145.210 Base-Backbone interact. energy: -1.162 local terms energy: -140.424099 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -530.574158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.574158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.873722 (E_RNA) where: Base-Base interactions energy: -396.785 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.062 local terms energy: -135.767097 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -511.552066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.552066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.128598 (E_RNA) where: Base-Base interactions energy: -373.687 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.093 local terms energy: -138.348389 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -42.429 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: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -506.260733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.260733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.563707 (E_RNA) where: Base-Base interactions energy: -385.539 where: short stacking energy: -151.854 Base-Backbone interact. energy: -0.119 local terms energy: -123.891186 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.985 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -575.484818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.484818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.990551 (E_RNA) where: Base-Base interactions energy: -413.483 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.725 local terms energy: -161.782702 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.640 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: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -573.441780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.441780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.714754 (E_RNA) where: Base-Base interactions energy: -414.480 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.006 local terms energy: -159.758353 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -564.700339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.700339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398784 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.031 local terms energy: -160.695898 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -559.889266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.889266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.517926 (E_RNA) where: Base-Base interactions energy: -396.601 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.243 local terms energy: -163.674303 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -558.101137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.101137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.207322 (E_RNA) where: Base-Base interactions energy: -405.114 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.004 local terms energy: -154.089828 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -524.657512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.657512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.104847 (E_RNA) where: Base-Base interactions energy: -386.906 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.965 local terms energy: -137.233844 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -541.360323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.360323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.825775 (E_RNA) where: Base-Base interactions energy: -398.786 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.107 local terms energy: -142.932038 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -531.709579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.709579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.987989 (E_RNA) where: Base-Base interactions energy: -386.510 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.007 local terms energy: -145.470646 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -46.983 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: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -526.559582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.559582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.864986 (E_RNA) where: Base-Base interactions energy: -390.198 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.002 local terms energy: -136.816681 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -494.103315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.103315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.814765 (E_RNA) where: Base-Base interactions energy: -360.867 where: short stacking energy: -136.318 Base-Backbone interact. energy: -0.079 local terms energy: -134.328498 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -585.625710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.625710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.843749 (E_RNA) where: Base-Base interactions energy: -423.458 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.001 local terms energy: -164.022572 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -571.816485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.816485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.236276 (E_RNA) where: Base-Base interactions energy: -415.006 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.125 local terms energy: -157.106172 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -47.260 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: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -565.352024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.352024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684140 (E_RNA) where: Base-Base interactions energy: -405.195 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.021 local terms energy: -160.468146 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -48.052 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: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -556.711549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.711549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.038618 (E_RNA) where: Base-Base interactions energy: -400.117 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.963 local terms energy: -155.959017 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -48.583 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: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -550.198948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.198948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.296737 (E_RNA) where: Base-Base interactions energy: -395.503 where: short stacking energy: -150.194 Base-Backbone interact. energy: -0.005 local terms energy: -154.789333 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -534.412616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.412616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.910824 (E_RNA) where: Base-Base interactions energy: -391.974 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.652 local terms energy: -142.285036 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -536.768640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.768640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.418042 (E_RNA) where: Base-Base interactions energy: -395.930 where: short stacking energy: -149.171 Base-Backbone interact. energy: -0.242 local terms energy: -141.245691 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -527.576721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.576721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.964309 (E_RNA) where: Base-Base interactions energy: -386.082 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.005 local terms energy: -141.876841 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -44.939 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: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -527.375029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.375029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.537610 (E_RNA) where: Base-Base interactions energy: -385.645 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.521 local terms energy: -141.997984 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -495.145257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.145257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.409305 (E_RNA) where: Base-Base interactions energy: -368.006 where: short stacking energy: -142.399 Base-Backbone interact. energy: -0.309 local terms energy: -131.063587 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.969 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -580.781616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.781616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917536 (E_RNA) where: Base-Base interactions energy: -415.334 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.294 local terms energy: -165.289928 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -567.801751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.309911 (E_RNA) where: Base-Base interactions energy: -403.452 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.280 local terms energy: -164.896070 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -563.380783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.380783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.799534 (E_RNA) where: Base-Base interactions energy: -399.985 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.001 local terms energy: -163.813773 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -560.976397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.156859 (E_RNA) where: Base-Base interactions energy: -407.495 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.004 local terms energy: -153.978410 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -535.104742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.104742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.248419 (E_RNA) where: Base-Base interactions energy: -394.731 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.178 local terms energy: -146.824871 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -543.658353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.658353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.762462 (E_RNA) where: Base-Base interactions energy: -393.393 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.173 local terms energy: -150.196020 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -44.110 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: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -531.223613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.223613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.477403 (E_RNA) where: Base-Base interactions energy: -389.223 where: short stacking energy: -152.117 Base-Backbone interact. energy: 1.368 local terms energy: -143.621785 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -532.408138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.408138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.542157 (E_RNA) where: Base-Base interactions energy: -397.967 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.006 local terms energy: -134.568869 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -47.060 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: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -531.576869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.576869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.834674 (E_RNA) where: Base-Base interactions energy: -384.321 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.045 local terms energy: -147.469097 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -46.736 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: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -494.675109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.675109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.143987 (E_RNA) where: Base-Base interactions energy: -367.299 where: short stacking energy: -144.357 Base-Backbone interact. energy: -0.046 local terms energy: -127.798168 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -572.080473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.080473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.292248 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.450 local terms energy: -160.811598 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -581.888030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.888030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.239914 (E_RNA) where: Base-Base interactions energy: -412.398 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.001 local terms energy: -169.841151 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -565.498328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.498328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.733867 (E_RNA) where: Base-Base interactions energy: -411.284 where: short stacking energy: -160.330 Base-Backbone interact. energy: 0.579 local terms energy: -155.029237 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.845 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: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -549.096264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.096264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.406621 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.010 local terms energy: -155.177758 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -553.552286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.552286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.624029 (E_RNA) where: Base-Base interactions energy: -399.260 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.293 local terms energy: -154.071081 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -49.605 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: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -551.581941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.581941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.961441 (E_RNA) where: Base-Base interactions energy: -404.575 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.227 local terms energy: -147.159264 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -48.918 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: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -546.978805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.978805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.093559 (E_RNA) where: Base-Base interactions energy: -400.812 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.007 local terms energy: -146.274409 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -48.860 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: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -535.053944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.053944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.803511 (E_RNA) where: Base-Base interactions energy: -396.215 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.297 local terms energy: -139.413838 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -504.409911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.409911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.378250 (E_RNA) where: Base-Base interactions energy: -366.349 where: short stacking energy: -141.156 Base-Backbone interact. energy: -0.269 local terms energy: -138.760452 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -501.011043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.011043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.273958 (E_RNA) where: Base-Base interactions energy: -371.755 where: short stacking energy: -144.905 Base-Backbone interact. energy: -0.364 local terms energy: -129.155642 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -44.827 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: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -574.995118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.995118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.045914 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.247 local terms energy: -167.016520 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -563.831137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.831137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.076192 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.106 local terms energy: -151.872518 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -48.529 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: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -567.913520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.913520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.027015 (E_RNA) where: Base-Base interactions energy: -409.202 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.000 local terms energy: -158.824438 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.187 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: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -549.142580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.545912 (E_RNA) where: Base-Base interactions energy: -392.878 where: short stacking energy: -149.669 Base-Backbone interact. energy: -0.569 local terms energy: -156.098756 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -551.565823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.565823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.700037 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.114 local terms energy: -151.177156 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -545.501685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.501685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.578463 (E_RNA) where: Base-Base interactions energy: -399.673 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.016 local terms energy: -145.889786 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -48.991 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: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -533.821730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.821730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.119064 (E_RNA) where: Base-Base interactions energy: -383.746 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.250 local terms energy: -150.123211 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -45.548 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: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -512.868167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.868167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.859619 (E_RNA) where: Base-Base interactions energy: -377.895 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.014 local terms energy: -135.951092 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -522.590384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.590384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.909115 (E_RNA) where: Base-Base interactions energy: -389.254 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.515 local terms energy: -133.140364 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -511.109859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.109859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.081179 (E_RNA) where: Base-Base interactions energy: -375.289 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.042 local terms energy: -139.150194 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -574.165699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.165699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843575 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.015 local terms energy: -163.857804 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -574.062615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.062615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.593234 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.294 local terms energy: -156.552174 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -48.798 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: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -557.409292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.409292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.967318 (E_RNA) where: Base-Base interactions energy: -400.925 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.030 local terms energy: -157.012149 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -556.249317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.463712 (E_RNA) where: Base-Base interactions energy: -399.459 where: short stacking energy: -150.157 Base-Backbone interact. energy: -0.001 local terms energy: -157.003785 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -47.060 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: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -550.649228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.649228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.782997 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.151 local terms energy: -150.829578 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -550.522214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.522214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.664747 (E_RNA) where: Base-Base interactions energy: -406.358 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.166 local terms energy: -144.278681 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -542.313751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.313751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.583141 (E_RNA) where: Base-Base interactions energy: -395.400 where: short stacking energy: -151.917 Base-Backbone interact. energy: -0.001 local terms energy: -147.182412 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -520.444646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.444646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.650370 (E_RNA) where: Base-Base interactions energy: -385.373 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.413 local terms energy: -134.864608 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -46.095 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: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -522.590553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.590553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.514555 (E_RNA) where: Base-Base interactions energy: -388.099 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.158 local terms energy: -135.985512 where: bonds (distance) C4'-P energy: -11.207 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -505.306463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.306463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.204677 (E_RNA) where: Base-Base interactions energy: -374.666 where: short stacking energy: -144.694 Base-Backbone interact. energy: -0.015 local terms energy: -131.524481 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -578.708642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.708642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801696 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.124 local terms energy: -163.002764 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -580.911472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.911472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.247487 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.003 local terms energy: -163.251635 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.336 (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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -564.901651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.901651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.168163 (E_RNA) where: Base-Base interactions energy: -409.075 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.007 local terms energy: -156.086234 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -560.150210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.150210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.502378 (E_RNA) where: Base-Base interactions energy: -411.419 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.003 local terms energy: -149.080298 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -556.724888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.724888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.937581 (E_RNA) where: Base-Base interactions energy: -410.732 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.129 local terms energy: -146.076809 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -548.488783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.488783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.539553 (E_RNA) where: Base-Base interactions energy: -396.526 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.064 local terms energy: -151.949351 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -46.111 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: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -532.839614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.839614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.011520 (E_RNA) where: Base-Base interactions energy: -378.356 where: short stacking energy: -143.055 Base-Backbone interact. energy: -0.042 local terms energy: -155.105313 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -522.154488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.154488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.534676 (E_RNA) where: Base-Base interactions energy: -384.728 where: short stacking energy: -145.082 Base-Backbone interact. energy: -0.020 local terms energy: -137.959630 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -505.949933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.949933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.383741 (E_RNA) where: Base-Base interactions energy: -383.321 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.004 local terms energy: -123.058939 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -503.748902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.748902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.699154 (E_RNA) where: Base-Base interactions energy: -363.836 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.003 local terms energy: -142.065546 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -573.635058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.635058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.183418 (E_RNA) where: Base-Base interactions energy: -413.632 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.126 local terms energy: -161.332016 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -567.196674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.196674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.316970 (E_RNA) where: Base-Base interactions energy: -416.543 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.047 local terms energy: -150.726678 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -569.772438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.772438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.163115 (E_RNA) where: Base-Base interactions energy: -409.436 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.199 local terms energy: -160.528837 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -558.469071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.469071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.674404 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.001 local terms energy: -149.946834 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -555.434322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.434322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.776888 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.005 local terms energy: -152.382330 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -46.596 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -561.140138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.140138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.269309 (E_RNA) where: Base-Base interactions energy: -403.477 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.035 local terms energy: -158.382614 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -549.630277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.630277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.751825 (E_RNA) where: Base-Base interactions energy: -396.246 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.240 local terms energy: -153.352286 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -529.005553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.005553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.543062 (E_RNA) where: Base-Base interactions energy: -383.828 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.293 local terms energy: -145.421874 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -504.394025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.394025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.948145 (E_RNA) where: Base-Base interactions energy: -373.816 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.232 local terms energy: -131.281531 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -488.851463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.851463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.316393 (E_RNA) where: Base-Base interactions energy: -369.778 where: short stacking energy: -135.688 Base-Backbone interact. energy: 0.122 local terms energy: -119.660135 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -37.770 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -578.942860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.942860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.037651 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.001 local terms energy: -167.856602 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -583.656091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.656091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.937314 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.000 local terms energy: -167.060932 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -562.708991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.708991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.347458 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.332 local terms energy: -147.625472 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -558.755930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.755930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.912211 (E_RNA) where: Base-Base interactions energy: -408.197 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.036 local terms energy: -150.679805 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -48.504 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -554.138262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.138262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.602399 (E_RNA) where: Base-Base interactions energy: -406.467 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.221 local terms energy: -150.540885 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.627 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -541.552074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.552074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.755979 (E_RNA) where: Base-Base interactions energy: -399.063 where: short stacking energy: -151.553 Base-Backbone interact. energy: -0.005 local terms energy: -142.687759 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -537.736369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.736369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.069270 (E_RNA) where: Base-Base interactions energy: -392.848 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.045 local terms energy: -146.337516 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -531.822685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.822685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.188646 (E_RNA) where: Base-Base interactions energy: -390.590 where: short stacking energy: -152.544 Base-Backbone interact. energy: 0.689 local terms energy: -142.746951 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 0.366 (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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -521.548756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.548756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.894067 (E_RNA) where: Base-Base interactions energy: -389.464 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.006 local terms energy: -132.424234 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -43.195 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: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -489.425008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.425008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.571719 (E_RNA) where: Base-Base interactions energy: -353.208 where: short stacking energy: -139.036 Base-Backbone interact. energy: -1.374 local terms energy: -135.989732 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -583.705021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.705021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.815847 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.009 local terms energy: -153.815537 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -46.985 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: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -562.263540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.263540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.570919 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.195 local terms energy: -151.303948 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -569.844575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.844575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.946047 (E_RNA) where: Base-Base interactions energy: -411.113 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.884 local terms energy: -157.949260 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -565.603478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.603478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.761304 (E_RNA) where: Base-Base interactions energy: -414.360 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.326 local terms energy: -151.075705 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -45.489 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: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -555.614835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.614835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.900071 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.003 local terms energy: -157.557894 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -46.544 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: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -538.066497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.066497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.454500 (E_RNA) where: Base-Base interactions energy: -389.288 where: short stacking energy: -151.393 Base-Backbone interact. energy: -0.685 local terms energy: -148.481507 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -43.405 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: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -530.320840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.320840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.600857 (E_RNA) where: Base-Base interactions energy: -395.689 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.128 local terms energy: -134.784152 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -523.906861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.906861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.232482 (E_RNA) where: Base-Base interactions energy: -393.641 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.012 local terms energy: -130.706622 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -489.977381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.977381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.178774 (E_RNA) where: Base-Base interactions energy: -365.420 where: short stacking energy: -138.252 Base-Backbone interact. energy: -0.106 local terms energy: -125.429759 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -508.732994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.732994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.226161 (E_RNA) where: Base-Base interactions energy: -373.408 where: short stacking energy: -141.088 Base-Backbone interact. energy: 0.862 local terms energy: -136.680790 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -585.178828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.178828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.242110 (E_RNA) where: Base-Base interactions energy: -422.049 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.124 local terms energy: -163.417629 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -573.478025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.478025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.753288 (E_RNA) where: Base-Base interactions energy: -412.167 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.002 local terms energy: -161.583660 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -578.544898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.544898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614231 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.001 local terms energy: -158.470329 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -553.957367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.957367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.086513 (E_RNA) where: Base-Base interactions energy: -395.941 where: short stacking energy: -148.467 Base-Backbone interact. energy: -0.014 local terms energy: -158.132066 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -551.051601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.051601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.493370 (E_RNA) where: Base-Base interactions energy: -403.294 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.003 local terms energy: -148.195492 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -46.228 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: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -548.692003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.692003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.151205 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.465 local terms energy: -141.014660 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -532.649984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.649984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.827666 (E_RNA) where: Base-Base interactions energy: -393.050 where: short stacking energy: -148.923 Base-Backbone interact. energy: -0.002 local terms energy: -139.775646 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -513.465121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.465121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.968022 (E_RNA) where: Base-Base interactions energy: -378.309 where: short stacking energy: -146.764 Base-Backbone interact. energy: -0.061 local terms energy: -135.598071 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -42.671 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: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -518.192056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.192056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.537605 (E_RNA) where: Base-Base interactions energy: -385.925 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.013 local terms energy: -132.960178 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -517.222306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.222306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.929528 (E_RNA) where: Base-Base interactions energy: -385.367 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.006 local terms energy: -132.556008 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -580.386976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.386976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.988038 (E_RNA) where: Base-Base interactions energy: -412.693 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.135 local terms energy: -168.159658 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -49.491 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: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -574.698878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.698878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.308396 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.059 local terms energy: -161.767464 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -572.958940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.958940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.204954 (E_RNA) where: Base-Base interactions energy: -411.320 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.000 local terms energy: -161.939506 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -559.200234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.200234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.699629 (E_RNA) where: Base-Base interactions energy: -401.711 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.578 local terms energy: -157.410387 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -546.266672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.266672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.478541 (E_RNA) where: Base-Base interactions energy: -393.733 where: short stacking energy: -152.844 Base-Backbone interact. energy: -0.635 local terms energy: -152.110400 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -538.237381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.237381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.402466 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -148.689 Base-Backbone interact. energy: 0.870 local terms energy: -149.456453 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -44.055 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: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -542.949328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.949328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.032216 (E_RNA) where: Base-Base interactions energy: -404.555 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.006 local terms energy: -139.567036 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -529.126267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.126267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.356417 (E_RNA) where: Base-Base interactions energy: -391.076 where: short stacking energy: -149.108 Base-Backbone interact. energy: -0.001 local terms energy: -138.280197 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -535.839323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.839323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.042898 (E_RNA) where: Base-Base interactions energy: -384.115 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.011 local terms energy: -151.917212 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -46.244 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: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -514.927737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.927737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.034379 (E_RNA) where: Base-Base interactions energy: -382.351 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.056 local terms energy: -132.627291 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -44.853 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: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -580.288333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.288333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523060 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.003 local terms energy: -159.003567 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -567.434407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.434407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.473161 (E_RNA) where: Base-Base interactions energy: -420.576 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.002 local terms energy: -146.895020 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -49.009 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: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -569.096675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.096675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406941 (E_RNA) where: Base-Base interactions energy: -412.170 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.058 local terms energy: -157.178599 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -45.117 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: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -548.426378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.426378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.759953 (E_RNA) where: Base-Base interactions energy: -389.818 where: short stacking energy: -151.117 Base-Backbone interact. energy: -0.005 local terms energy: -158.937381 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -47.781 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: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -552.175847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.175847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.548002 (E_RNA) where: Base-Base interactions energy: -393.468 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.043 local terms energy: -159.178307 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -541.536099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.536099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.682980 (E_RNA) where: Base-Base interactions energy: -399.718 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.005 local terms energy: -141.959920 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -50.836 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: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -535.888203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.888203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.233793 (E_RNA) where: Base-Base interactions energy: -393.294 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.000 local terms energy: -142.939713 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.517 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: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -514.701477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.701477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.890406 (E_RNA) where: Base-Base interactions energy: -373.042 where: short stacking energy: -141.941 Base-Backbone interact. energy: -1.031 local terms energy: -141.036676 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.189 (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: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -520.341192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.341192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.831541 (E_RNA) where: Base-Base interactions energy: -374.469 where: short stacking energy: -148.618 Base-Backbone interact. energy: -0.015 local terms energy: -146.347430 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -42.420 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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -514.941473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.941473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.672973 (E_RNA) where: Base-Base interactions energy: -378.105 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.027 local terms energy: -137.541260 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -44.936 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: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -580.579816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.579816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.697945 (E_RNA) where: Base-Base interactions energy: -422.467 where: short stacking energy: -173.684 Base-Backbone interact. energy: -0.005 local terms energy: -158.226550 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -584.909144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.909144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.987205 (E_RNA) where: Base-Base interactions energy: -418.373 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.398 local terms energy: -166.216286 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -567.494425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.494425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.800761 (E_RNA) where: Base-Base interactions energy: -413.042 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.006 local terms energy: -155.083820 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -564.923410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.923410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.125617 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.003 local terms energy: -157.332408 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -564.104722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.104722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539274 (E_RNA) where: Base-Base interactions energy: -406.995 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.217 local terms energy: -157.326866 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -545.141564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.141564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.481116 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.006 local terms energy: -141.776300 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -49.864 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: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -542.861657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.861657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.936406 (E_RNA) where: Base-Base interactions energy: -396.316 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.136 local terms energy: -146.484457 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -46.234 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -523.791089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.791089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.982044 (E_RNA) where: Base-Base interactions energy: -388.319 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.001 local terms energy: -135.662470 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -41.858 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: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -519.928561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.928561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.201213 (E_RNA) where: Base-Base interactions energy: -381.535 where: short stacking energy: -144.668 Base-Backbone interact. energy: -0.128 local terms energy: -138.537706 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -509.494526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.494526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.786417 (E_RNA) where: Base-Base interactions energy: -369.491 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.160 local terms energy: -140.135552 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -41.893 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: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -584.342995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.342995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.467730 (E_RNA) where: Base-Base interactions energy: -415.543 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.429 local terms energy: -168.495533 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -577.770119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.770119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.906030 (E_RNA) where: Base-Base interactions energy: -413.219 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.247 local terms energy: -164.912820 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -565.335208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.335208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.622288 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.189 local terms energy: -153.587344 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -560.478231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.478231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.637448 (E_RNA) where: Base-Base interactions energy: -398.244 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.001 local terms energy: -162.392022 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -556.924003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.924003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.138442 (E_RNA) where: Base-Base interactions energy: -402.622 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.001 local terms energy: -154.515266 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -540.129590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.129590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.495608 (E_RNA) where: Base-Base interactions energy: -393.739 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.086 local terms energy: -147.614462 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -540.241915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.241915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.626364 (E_RNA) where: Base-Base interactions energy: -396.002 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.001 local terms energy: -144.958572 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -529.806277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.806277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.646034 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.197 local terms energy: -147.820479 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -515.310063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.310063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.083387 (E_RNA) where: Base-Base interactions energy: -379.409 where: short stacking energy: -146.954 Base-Backbone interact. energy: -0.694 local terms energy: -136.379939 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -518.793658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.793658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.071422 (E_RNA) where: Base-Base interactions energy: -374.400 where: short stacking energy: -143.564 Base-Backbone interact. energy: -0.106 local terms energy: -145.576929 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -580.702079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.702079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.820165 (E_RNA) where: Base-Base interactions energy: -412.054 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.481 local terms energy: -168.285608 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -574.440217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.440217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.643270 (E_RNA) where: Base-Base interactions energy: -409.933 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.165 local terms energy: -164.635665 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -570.906518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.906518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.054094 (E_RNA) where: Base-Base interactions energy: -415.220 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.021 local terms energy: -155.813287 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -554.833591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.833591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.077111 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.009 local terms energy: -148.784948 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -559.642241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.642241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.933625 (E_RNA) where: Base-Base interactions energy: -399.020 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.039 local terms energy: -160.874751 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -554.164683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.164683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.406362 (E_RNA) where: Base-Base interactions energy: -399.562 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.123 local terms energy: -154.722139 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -46.709 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: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -532.157252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.157252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.616574 (E_RNA) where: Base-Base interactions energy: -392.459 where: short stacking energy: -150.417 Base-Backbone interact. energy: 0.059 local terms energy: -140.216251 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -42.412 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: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -527.564927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.564927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.857258 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.038 local terms energy: -135.239009 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -518.452130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.452130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.837033 (E_RNA) where: Base-Base interactions energy: -369.707 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.008 local terms energy: -149.121319 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -515.516674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.516674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.617483 (E_RNA) where: Base-Base interactions energy: -371.820 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.334 local terms energy: -146.013895 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -590.272768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.272768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.327739 (E_RNA) where: Base-Base interactions energy: -425.262 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.045 local terms energy: -165.021548 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -49.025 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: 441 Temperature: 0.950000 Total energy: -577.525744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.525744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.703482 (E_RNA) where: Base-Base interactions energy: -409.565 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.018 local terms energy: -168.119817 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -50.618 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: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -569.571458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.571458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.784119 (E_RNA) where: Base-Base interactions energy: -416.802 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.032 local terms energy: -152.950048 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -51.528 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -562.367657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.367657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.612451 (E_RNA) where: Base-Base interactions energy: -411.423 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.632 local terms energy: -150.557289 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -554.103112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.103112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.235926 (E_RNA) where: Base-Base interactions energy: -404.992 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.043 local terms energy: -150.217485 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -544.743294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.743294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.365233 (E_RNA) where: Base-Base interactions energy: -397.962 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.003 local terms energy: -147.400578 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -45.231 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: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -531.875419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.875419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.977714 (E_RNA) where: Base-Base interactions energy: -387.888 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.005 local terms energy: -144.084433 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -45.439 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: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -534.988004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.988004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.423892 (E_RNA) where: Base-Base interactions energy: -384.771 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.180 local terms energy: -150.472961 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -511.693083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.693083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.384708 (E_RNA) where: Base-Base interactions energy: -379.142 where: short stacking energy: -146.888 Base-Backbone interact. energy: -0.458 local terms energy: -132.784327 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -505.647665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.647665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.947152 (E_RNA) where: Base-Base interactions energy: -375.066 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.378 local terms energy: -130.503535 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -581.535817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.535817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.791606 (E_RNA) where: Base-Base interactions energy: -405.525 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.001 local terms energy: -176.265706 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -571.869226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.869226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.212635 (E_RNA) where: Base-Base interactions energy: -407.647 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.001 local terms energy: -164.565072 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -562.863086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.863086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.327118 (E_RNA) where: Base-Base interactions energy: -415.789 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.043 local terms energy: -148.308187 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.464 (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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -570.984203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.365138 (E_RNA) where: Base-Base interactions energy: -408.368 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.042 local terms energy: -162.955070 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -546.150780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.150780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.630385 (E_RNA) where: Base-Base interactions energy: -397.487 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.240 local terms energy: -149.040955 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -542.881387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.881387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.190386 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.001 local terms energy: -147.839314 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -519.518855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.518855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.028940 (E_RNA) where: Base-Base interactions energy: -385.191 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.155 local terms energy: -134.683104 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -527.644265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.644265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.069480 (E_RNA) where: Base-Base interactions energy: -381.699 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.007 local terms energy: -146.364338 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -48.479 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: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -517.717017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.717017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.081904 (E_RNA) where: Base-Base interactions energy: -383.055 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.175 local terms energy: -134.945963 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -505.064436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.064436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.601039 (E_RNA) where: Base-Base interactions energy: -372.864 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.083 local terms energy: -136.464534 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -580.198267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.465743 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.003 local terms energy: -164.169020 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -571.388421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.388421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.474322 (E_RNA) where: Base-Base interactions energy: -415.839 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.009 local terms energy: -155.983408 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -575.516808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.516808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.220244 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.559 local terms energy: -161.675701 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -564.540609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.540609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943413 (E_RNA) where: Base-Base interactions energy: -415.062 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.187 local terms energy: -149.693685 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -548.975340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.975340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.142189 (E_RNA) where: Base-Base interactions energy: -400.293 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.003 local terms energy: -148.846870 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -534.708744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.708744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.034465 (E_RNA) where: Base-Base interactions energy: -396.350 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.005 local terms energy: -138.680228 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -533.599779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.599779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.645015 (E_RNA) where: Base-Base interactions energy: -389.460 where: short stacking energy: -143.144 Base-Backbone interact. energy: -0.089 local terms energy: -144.095662 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -44.055 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: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -528.322513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.322513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.883348 (E_RNA) where: Base-Base interactions energy: -377.080 where: short stacking energy: -143.969 Base-Backbone interact. energy: 1.835 local terms energy: -153.638549 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -47.512 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: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -523.771084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.771084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.515687 (E_RNA) where: Base-Base interactions energy: -384.292 where: short stacking energy: -145.880 Base-Backbone interact. energy: -0.211 local terms energy: -140.264140 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -509.068648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.068648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.383885 (E_RNA) where: Base-Base interactions energy: -378.450 where: short stacking energy: -142.647 Base-Backbone interact. energy: -0.011 local terms energy: -131.060375 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -588.338530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.338530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.533887 (E_RNA) where: Base-Base interactions energy: -422.757 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.002 local terms energy: -165.908631 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -565.165360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.165360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.546894 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.011 local terms energy: -158.334639 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.039 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: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -568.969789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.969789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.152767 (E_RNA) where: Base-Base interactions energy: -409.535 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.773 local terms energy: -158.845270 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -559.264889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.264889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.829922 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -163.259 Base-Backbone interact. energy: 0.173 local terms energy: -147.545328 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -544.041827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.041827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.400901 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.003 local terms energy: -150.963650 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -46.863 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: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -543.214796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.214796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.403983 (E_RNA) where: Base-Base interactions energy: -399.375 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.108 local terms energy: -144.921398 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -532.871248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.871248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237439 (E_RNA) where: Base-Base interactions energy: -381.186 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.420 local terms energy: -151.630635 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -45.586 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: 444 Temperature: 1.250000 Total energy: -523.479236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.479236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.800203 (E_RNA) where: Base-Base interactions energy: -381.221 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.023 local terms energy: -142.555518 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -40.980 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: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -501.517146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.517146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.887160 (E_RNA) where: Base-Base interactions energy: -371.447 where: short stacking energy: -150.237 Base-Backbone interact. energy: -0.884 local terms energy: -129.556485 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -42.530 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: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -514.719546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.719546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.567698 (E_RNA) where: Base-Base interactions energy: -380.879 where: short stacking energy: -140.682 Base-Backbone interact. energy: -0.109 local terms energy: -134.579905 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -577.992674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.992674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.277840 (E_RNA) where: Base-Base interactions energy: -412.604 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.011 local terms energy: -165.662619 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -580.025417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.025417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.279493 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.001 local terms energy: -158.488221 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -50.294 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: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -564.580940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.580940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.780208 (E_RNA) where: Base-Base interactions energy: -412.370 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.791 local terms energy: -151.618626 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -553.488313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.488313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.567689 (E_RNA) where: Base-Base interactions energy: -401.398 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.007 local terms energy: -152.162440 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -555.394895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.394895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.714696 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.000 local terms energy: -153.266829 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -553.819835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.819835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.136086 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.405 local terms energy: -145.271191 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.102 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -538.514406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.514406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.636868 (E_RNA) where: Base-Base interactions energy: -397.364 where: short stacking energy: -152.574 Base-Backbone interact. energy: 0.671 local terms energy: -142.542504 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -522.604934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.604934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.363862 (E_RNA) where: Base-Base interactions energy: -373.281 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.718 local terms energy: -149.364748 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -42.705 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: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -514.777435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.777435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.144398 (E_RNA) where: Base-Base interactions energy: -384.671 where: short stacking energy: -147.766 Base-Backbone interact. energy: -0.042 local terms energy: -130.430928 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -44.519 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: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -506.765091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.765091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.271728 (E_RNA) where: Base-Base interactions energy: -367.101 where: short stacking energy: -138.896 Base-Backbone interact. energy: -0.003 local terms energy: -141.569924 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -578.309854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.309854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.432065 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.299 local terms energy: -168.715970 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -49.676 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -574.228714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.228714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.383853 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.371 local terms energy: -153.382525 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -44.026 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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -571.125185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.125185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351038 (E_RNA) where: Base-Base interactions energy: -412.331 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.001 local terms energy: -159.558589 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -559.620402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.620402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.763309 (E_RNA) where: Base-Base interactions energy: -404.716 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.002 local terms energy: -155.045998 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -552.742874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.742874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.266439 (E_RNA) where: Base-Base interactions energy: -400.041 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.137 local terms energy: -153.089186 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -543.067467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.067467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.480902 (E_RNA) where: Base-Base interactions energy: -391.775 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.697 local terms energy: -151.606971 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -531.700078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.700078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.098386 (E_RNA) where: Base-Base interactions energy: -381.172 where: short stacking energy: -144.954 Base-Backbone interact. energy: -0.200 local terms energy: -152.319723 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -528.213935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.213935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.566701 (E_RNA) where: Base-Base interactions energy: -389.857 where: short stacking energy: -149.493 Base-Backbone interact. energy: -0.560 local terms energy: -138.150249 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -45.368 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: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -513.212295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.212295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.988111 (E_RNA) where: Base-Base interactions energy: -370.060 where: short stacking energy: -143.150 Base-Backbone interact. energy: -0.003 local terms energy: -143.925728 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -41.368 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: 446 Temperature: 1.350000 Total energy: -514.164940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.164940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.903233 (E_RNA) where: Base-Base interactions energy: -387.059 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.001 local terms energy: -127.964706 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -572.784009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.784009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.238296 (E_RNA) where: Base-Base interactions energy: -413.866 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.061 local terms energy: -159.366042 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -576.194013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.194013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.523245 (E_RNA) where: Base-Base interactions energy: -422.218 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.173 local terms energy: -154.132088 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -557.773018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.773018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168498 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.016 local terms energy: -154.474385 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -558.389198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.389198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.527410 (E_RNA) where: Base-Base interactions energy: -400.787 where: short stacking energy: -159.239 Base-Backbone interact. energy: 1.234 local terms energy: -158.974111 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -552.557234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.557234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.756048 (E_RNA) where: Base-Base interactions energy: -394.503 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.596 local terms energy: -157.657679 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -49.236 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: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -535.800472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.800472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.005604 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.190 local terms energy: -133.008996 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -536.865950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.865950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.445364 (E_RNA) where: Base-Base interactions energy: -385.432 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.000 local terms energy: -152.012614 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -46.550 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: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -522.792396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.792396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.185745 (E_RNA) where: Base-Base interactions energy: -387.070 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.169 local terms energy: -135.947406 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -523.169185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.169185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.306193 (E_RNA) where: Base-Base interactions energy: -380.437 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.003 local terms energy: -143.863488 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -506.649920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.649920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.203773 (E_RNA) where: Base-Base interactions energy: -361.747 where: short stacking energy: -147.351 Base-Backbone interact. energy: -0.000 local terms energy: -145.456726 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -45.973 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: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -577.155157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.155157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.230387 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.016 local terms energy: -163.705765 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -575.337914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.337914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.670549 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.005 local terms energy: -155.225224 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -558.374285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.374285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.764644 (E_RNA) where: Base-Base interactions energy: -394.708 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.213 local terms energy: -164.231430 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -553.938852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.938852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.077029 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.006 local terms energy: -146.056060 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -552.627463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.627463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.189740 (E_RNA) where: Base-Base interactions energy: -398.722 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.242 local terms energy: -156.194585 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -555.592518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.592518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.142900 (E_RNA) where: Base-Base interactions energy: -392.209 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.124 local terms energy: -163.810632 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -529.818755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.818755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.306507 (E_RNA) where: Base-Base interactions energy: -379.303 where: short stacking energy: -154.873 Base-Backbone interact. energy: -0.007 local terms energy: -150.997203 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -521.762115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.762115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.921828 (E_RNA) where: Base-Base interactions energy: -378.262 where: short stacking energy: -144.873 Base-Backbone interact. energy: -0.030 local terms energy: -144.630690 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -521.616963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.616963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.982874 (E_RNA) where: Base-Base interactions energy: -381.259 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.004 local terms energy: -140.719728 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -46.268 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: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -511.918930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.918930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.212294 (E_RNA) where: Base-Base interactions energy: -370.039 where: short stacking energy: -141.744 Base-Backbone interact. energy: -0.001 local terms energy: -142.171341 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -44.415 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: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -581.972126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.972126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.346117 (E_RNA) where: Base-Base interactions energy: -418.470 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.060 local terms energy: -163.816290 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -571.781987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.255431 (E_RNA) where: Base-Base interactions energy: -415.325 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.001 local terms energy: -159.060555 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -569.035725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.035725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.678266 (E_RNA) where: Base-Base interactions energy: -414.620 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.003 local terms energy: -155.555771 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -553.380745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.380745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.418482 (E_RNA) where: Base-Base interactions energy: -396.717 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.248 local terms energy: -156.453405 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -553.040888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.040888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.283750 (E_RNA) where: Base-Base interactions energy: -394.533 where: short stacking energy: -146.819 Base-Backbone interact. energy: -0.006 local terms energy: -159.607426 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -539.729302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.729302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.356193 (E_RNA) where: Base-Base interactions energy: -392.168 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.052 local terms energy: -148.135535 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -541.246873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.246873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.406202 (E_RNA) where: Base-Base interactions energy: -393.210 where: short stacking energy: -151.613 Base-Backbone interact. energy: -0.005 local terms energy: -148.191879 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -47.179 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: 449 Temperature: 1.250000 Total energy: -530.595705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.595705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.689783 (E_RNA) where: Base-Base interactions energy: -387.417 where: short stacking energy: -147.318 Base-Backbone interact. energy: -0.377 local terms energy: -143.057147 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -513.007850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.007850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.204147 (E_RNA) where: Base-Base interactions energy: -376.598 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.009 local terms energy: -136.597351 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -40.915 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: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -510.427538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.427538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.975398 (E_RNA) where: Base-Base interactions energy: -377.292 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.005 local terms energy: -133.678444 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -12.298 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -45.336 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: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -581.838296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.838296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.184120 (E_RNA) where: Base-Base interactions energy: -418.183 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.576 local terms energy: -164.284792 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -578.232249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.232249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.288299 (E_RNA) where: Base-Base interactions energy: -418.002 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.045 local terms energy: -161.079144 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -580.784991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.784991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.947353 (E_RNA) where: Base-Base interactions energy: -418.713 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.063 local terms energy: -162.171337 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -52.295 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: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -555.017667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.017667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.207648 (E_RNA) where: Base-Base interactions energy: -396.838 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.302 local terms energy: -158.068171 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -47.127 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: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -551.469180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.469180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.721336 (E_RNA) where: Base-Base interactions energy: -398.554 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.469 local terms energy: -152.698785 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -46.245 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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -546.377235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.377235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.457680 (E_RNA) where: Base-Base interactions energy: -395.672 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.202 local terms energy: -150.584231 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -545.117612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.117612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.453165 (E_RNA) where: Base-Base interactions energy: -394.428 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.064 local terms energy: -150.961118 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -513.397427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.397427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.864702 (E_RNA) where: Base-Base interactions energy: -374.816 where: short stacking energy: -143.200 Base-Backbone interact. energy: -0.048 local terms energy: -139.000235 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -48.904 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: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -523.495624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.495624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.903114 (E_RNA) where: Base-Base interactions energy: -377.068 where: short stacking energy: -147.406 Base-Backbone interact. energy: -0.124 local terms energy: -146.711084 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -495.863219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.863219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.506944 (E_RNA) where: Base-Base interactions energy: -369.833 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.255 local terms energy: -126.418933 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -36.702 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: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -579.120232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.120232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.326069 (E_RNA) where: Base-Base interactions energy: -419.987 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.270 local terms energy: -159.069181 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -574.171258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.171258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517384 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.004 local terms energy: -159.114234 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -562.671313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.671313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.942692 (E_RNA) where: Base-Base interactions energy: -413.042 where: short stacking energy: -163.135 Base-Backbone interact. energy: 1.334 local terms energy: -151.235155 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -560.976885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.107093 (E_RNA) where: Base-Base interactions energy: -407.268 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.005 local terms energy: -155.679908 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -541.147602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.147602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.427764 (E_RNA) where: Base-Base interactions energy: -391.522 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.243 local terms energy: -149.662442 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -42.774 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: 451 Temperature: 1.150000 Total energy: -549.646171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.646171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.749804 (E_RNA) where: Base-Base interactions energy: -392.836 where: short stacking energy: -150.387 Base-Backbone interact. energy: 0.647 local terms energy: -157.561556 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -48.730 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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -535.563423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.563423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.808256 (E_RNA) where: Base-Base interactions energy: -392.475 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.037 local terms energy: -143.296018 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -525.888423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.888423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.668705 (E_RNA) where: Base-Base interactions energy: -381.350 where: short stacking energy: -146.028 Base-Backbone interact. energy: -0.484 local terms energy: -144.835268 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -517.793784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.793784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.328942 (E_RNA) where: Base-Base interactions energy: -381.803 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.009 local terms energy: -136.657056 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -502.549512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.549512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.097339 (E_RNA) where: Base-Base interactions energy: -364.444 where: short stacking energy: -138.431 Base-Backbone interact. energy: -0.632 local terms energy: -139.312896 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -585.137102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.137102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.412639 (E_RNA) where: Base-Base interactions energy: -420.371 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.027 local terms energy: -165.014967 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -49.026 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -571.970594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.970594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.132331 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.002 local terms energy: -166.421814 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -567.251120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.251120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.565019 (E_RNA) where: Base-Base interactions energy: -409.877 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.057 local terms energy: -157.631264 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -552.948279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.948279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.219643 (E_RNA) where: Base-Base interactions energy: -399.808 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.005 local terms energy: -153.407103 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -544.512321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.512321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.861248 (E_RNA) where: Base-Base interactions energy: -397.801 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.005 local terms energy: -147.055254 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -543.843408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.843408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.281503 (E_RNA) where: Base-Base interactions energy: -396.425 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.233 local terms energy: -147.623482 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -45.883 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -538.128507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.128507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.265771 (E_RNA) where: Base-Base interactions energy: -389.824 where: short stacking energy: -154.590 Base-Backbone interact. energy: -0.583 local terms energy: -147.901670 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -535.124295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.124295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.552843 (E_RNA) where: Base-Base interactions energy: -386.705 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.114 local terms energy: -148.734367 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -530.560057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.560057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.574397 (E_RNA) where: Base-Base interactions energy: -387.809 where: short stacking energy: -148.396 Base-Backbone interact. energy: -0.503 local terms energy: -142.262253 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -42.783 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: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -511.066583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.066583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.459929 (E_RNA) where: Base-Base interactions energy: -376.744 where: short stacking energy: -142.595 Base-Backbone interact. energy: -0.003 local terms energy: -134.712243 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -47.615 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: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -584.562109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.562109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610106 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.153 local terms energy: -163.503908 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -52.425 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: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -584.684464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.684464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878440 (E_RNA) where: Base-Base interactions energy: -422.733 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.007 local terms energy: -162.139309 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -566.588559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.588559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.840022 (E_RNA) where: Base-Base interactions energy: -408.338 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.967 local terms energy: -157.781943 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -560.000916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.000916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.522721 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.231 local terms energy: -154.775588 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -543.701171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.701171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.392377 (E_RNA) where: Base-Base interactions energy: -392.606 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.002 local terms energy: -152.987062 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -528.866991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.866991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.098891 (E_RNA) where: Base-Base interactions energy: -387.876 where: short stacking energy: -143.633 Base-Backbone interact. energy: -0.504 local terms energy: -141.180612 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -551.349339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.349339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.631202 (E_RNA) where: Base-Base interactions energy: -404.917 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.002 local terms energy: -146.712107 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -528.869985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.869985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.310796 (E_RNA) where: Base-Base interactions energy: -385.684 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.004 local terms energy: -143.622723 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -505.731740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.731740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.443381 (E_RNA) where: Base-Base interactions energy: -380.471 where: short stacking energy: -147.638 Base-Backbone interact. energy: -0.265 local terms energy: -125.707459 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -38.640 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: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -502.384245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.384245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.647705 (E_RNA) where: Base-Base interactions energy: -362.197 where: short stacking energy: -139.807 Base-Backbone interact. energy: -0.309 local terms energy: -140.141692 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -41.869 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: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -582.770247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.770247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989559 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.001 local terms energy: -170.141837 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -579.669273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.669273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.394211 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.001 local terms energy: -171.961577 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -564.752144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.752144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.990054 (E_RNA) where: Base-Base interactions energy: -404.804 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.200 local terms energy: -159.986735 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -563.830078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.830078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.320929 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.125 local terms energy: -155.716593 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.661 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -530.920172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.920172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.413947 (E_RNA) where: Base-Base interactions energy: -379.843 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.115 local terms energy: -154.693477 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -550.387121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.387121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.679885 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.031 local terms energy: -152.884562 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -540.546235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.546235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.897893 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.157 local terms energy: -147.608993 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -509.361133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.361133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.691133 (E_RNA) where: Base-Base interactions energy: -385.749 where: short stacking energy: -145.422 Base-Backbone interact. energy: -0.031 local terms energy: -123.911102 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -517.298692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.298692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.210339 (E_RNA) where: Base-Base interactions energy: -384.556 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.198 local terms energy: -134.462118 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -505.107215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.107215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.817011 (E_RNA) where: Base-Base interactions energy: -370.987 where: short stacking energy: -140.709 Base-Backbone interact. energy: -0.302 local terms energy: -134.528061 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -596.587960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.865513 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.001 local terms energy: -168.907477 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -582.124933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.124933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.390099 (E_RNA) where: Base-Base interactions energy: -412.943 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.042 local terms energy: -169.405189 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -560.568051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.568051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.661616 (E_RNA) where: Base-Base interactions energy: -405.576 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.023 local terms energy: -155.062696 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -45.590 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: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -559.326535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.326535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.694196 (E_RNA) where: Base-Base interactions energy: -403.548 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.001 local terms energy: -157.340963 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -538.197208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.197208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.558999 (E_RNA) where: Base-Base interactions energy: -391.644 where: short stacking energy: -148.850 Base-Backbone interact. energy: -0.034 local terms energy: -147.689779 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -539.468978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.468978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.869571 (E_RNA) where: Base-Base interactions energy: -389.927 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.060 local terms energy: -150.041486 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -535.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.199877 (E_RNA) where: Base-Base interactions energy: -392.464 where: short stacking energy: -158.806 Base-Backbone interact. energy: 1.169 local terms energy: -144.904516 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -530.064430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.064430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.543396 (E_RNA) where: Base-Base interactions energy: -389.362 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.025 local terms energy: -143.296010 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -503.801353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.801353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.199250 (E_RNA) where: Base-Base interactions energy: -379.365 where: short stacking energy: -138.848 Base-Backbone interact. energy: -0.031 local terms energy: -124.803820 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -40.824 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: 455 Temperature: 1.350000 Total energy: -520.135785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.135785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.987462 (E_RNA) where: Base-Base interactions energy: -376.708 where: short stacking energy: -148.738 Base-Backbone interact. energy: -0.123 local terms energy: -144.721777 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -588.688228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.688228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.719712 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.013 local terms energy: -170.062414 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -585.074657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.074657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.274131 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.003 local terms energy: -165.788300 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.719 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: 456 Temperature: 1.000000 Total energy: -563.721026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.721026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.840635 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.298 local terms energy: -155.253186 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -556.128725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.128725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.372931 (E_RNA) where: Base-Base interactions energy: -406.794 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.018 local terms energy: -149.560974 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -565.407867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.407867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.628368 (E_RNA) where: Base-Base interactions energy: -404.733 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.305 local terms energy: -160.590463 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -524.167155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.167155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.938538 (E_RNA) where: Base-Base interactions energy: -380.121 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.023 local terms energy: -144.794357 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -516.898700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.898700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.448662 (E_RNA) where: Base-Base interactions energy: -383.010 where: short stacking energy: -145.805 Base-Backbone interact. energy: 2.456 local terms energy: -136.894855 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -532.995283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.995283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.780654 (E_RNA) where: Base-Base interactions energy: -381.940 where: short stacking energy: -144.126 Base-Backbone interact. energy: -0.486 local terms energy: -151.354539 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -525.648228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.648228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.834244 (E_RNA) where: Base-Base interactions energy: -380.593 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.322 local terms energy: -145.377312 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -493.257094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.257094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.814378 (E_RNA) where: Base-Base interactions energy: -364.475 where: short stacking energy: -139.881 Base-Backbone interact. energy: -0.019 local terms energy: -130.320215 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -40.671 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: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -580.328613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.328613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.476656 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.036 local terms energy: -167.570994 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -570.027597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.027597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.343867 (E_RNA) where: Base-Base interactions energy: -411.338 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.534 local terms energy: -158.472559 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -564.731722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.731722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.227085 (E_RNA) where: Base-Base interactions energy: -414.127 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.208 local terms energy: -150.891672 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -562.046090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.046090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.318960 (E_RNA) where: Base-Base interactions energy: -399.463 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.582 local terms energy: -162.274144 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -48.308 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: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -537.321768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.321768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.994621 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -154.010 Base-Backbone interact. energy: -0.405 local terms energy: -145.541220 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -539.794932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.794932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.036878 (E_RNA) where: Base-Base interactions energy: -393.501 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.007 local terms energy: -146.529248 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -47.304 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: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -527.791402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.791402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.012104 (E_RNA) where: Base-Base interactions energy: -394.264 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.017 local terms energy: -133.730495 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -46.372 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: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -532.664677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.664677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.990372 (E_RNA) where: Base-Base interactions energy: -390.957 where: short stacking energy: -149.530 Base-Backbone interact. energy: -0.298 local terms energy: -141.736059 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -510.430449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.430449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.085130 (E_RNA) where: Base-Base interactions energy: -367.383 where: short stacking energy: -142.441 Base-Backbone interact. energy: -0.442 local terms energy: -143.260585 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -508.735801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.735801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.938156 (E_RNA) where: Base-Base interactions energy: -377.085 where: short stacking energy: -141.350 Base-Backbone interact. energy: -0.802 local terms energy: -131.051152 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -43.380 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: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -575.864409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.864409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.012176 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.293 local terms energy: -156.611940 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -577.269150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.512226 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.002 local terms energy: -167.649550 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -574.056440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.056440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.323776 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.030 local terms energy: -159.960564 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -555.198279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.198279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.431189 (E_RNA) where: Base-Base interactions energy: -401.028 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.292 local terms energy: -154.111714 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -46.411 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: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -550.670214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.670214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.286322 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -156.727 Base-Backbone interact. energy: 0.141 local terms energy: -152.485128 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -547.582913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.582913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.946159 (E_RNA) where: Base-Base interactions energy: -402.686 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.472 local terms energy: -144.788031 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -527.053668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.053668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.296240 (E_RNA) where: Base-Base interactions energy: -384.216 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.014 local terms energy: -143.356320 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -523.726594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.726594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.431271 (E_RNA) where: Base-Base interactions energy: -385.417 where: short stacking energy: -147.692 Base-Backbone interact. energy: 0.036 local terms energy: -139.050024 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -43.551 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: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -509.954867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.954867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.132632 (E_RNA) where: Base-Base interactions energy: -388.114 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.006 local terms energy: -122.012448 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -42.779 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: 458 Temperature: 1.350000 Total energy: -525.651211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.651211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.287104 (E_RNA) where: Base-Base interactions energy: -382.057 where: short stacking energy: -143.564 Base-Backbone interact. energy: -0.008 local terms energy: -144.221357 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -42.961 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: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -585.728651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.728651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.738025 (E_RNA) where: Base-Base interactions energy: -421.721 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.468 local terms energy: -163.548877 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -571.282717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.282717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.507662 (E_RNA) where: Base-Base interactions energy: -419.960 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.415 local terms energy: -151.611074 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -566.751595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.751595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.907841 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.001 local terms energy: -154.385018 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -558.699872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.699872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.934678 (E_RNA) where: Base-Base interactions energy: -395.996 where: short stacking energy: -156.053 Base-Backbone interact. energy: -0.002 local terms energy: -162.936549 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -49.369 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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -556.719807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.719807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.083995 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.001 local terms energy: -160.106657 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -563.020610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.020610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.906689 (E_RNA) where: Base-Base interactions energy: -404.936 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.000 local terms energy: -158.970487 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -531.676126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.676126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.181104 (E_RNA) where: Base-Base interactions energy: -385.933 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.389 local terms energy: -145.859723 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -544.244816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.244816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.675964 (E_RNA) where: Base-Base interactions energy: -387.356 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.004 local terms energy: -157.316416 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -520.634683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.634683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.123061 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -153.295 Base-Backbone interact. energy: -0.002 local terms energy: -148.221343 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -513.600339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.600339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.129300 (E_RNA) where: Base-Base interactions energy: -375.827 where: short stacking energy: -145.775 Base-Backbone interact. energy: -0.409 local terms energy: -143.329484 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -593.729233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.729233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.916456 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.042 local terms energy: -163.533510 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -573.753157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.753157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.919367 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.125 local terms energy: -150.174007 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -560.375459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.375459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.657398 (E_RNA) where: Base-Base interactions energy: -397.982 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.001 local terms energy: -162.674674 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.775 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: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -557.918096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.918096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.329075 (E_RNA) where: Base-Base interactions energy: -398.440 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.013 local terms energy: -159.876063 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -543.219952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.219952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.389934 (E_RNA) where: Base-Base interactions energy: -390.679 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.895 local terms energy: -153.585442 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -542.077665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.077665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.879785 (E_RNA) where: Base-Base interactions energy: -391.582 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.035 local terms energy: -151.262686 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -47.119 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: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -525.633447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.633447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.060441 (E_RNA) where: Base-Base interactions energy: -390.553 where: short stacking energy: -150.970 Base-Backbone interact. energy: -0.001 local terms energy: -135.506443 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -523.414633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.414633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.823486 (E_RNA) where: Base-Base interactions energy: -392.875 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.098 local terms energy: -130.851061 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -526.066537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.066537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.283239 (E_RNA) where: Base-Base interactions energy: -384.320 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.001 local terms energy: -142.339173 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -511.461504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.461504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.705654 (E_RNA) where: Base-Base interactions energy: -381.591 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.316 local terms energy: -130.200164 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -591.686928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.686928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.093514 (E_RNA) where: Base-Base interactions energy: -424.471 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.044 local terms energy: -168.447433 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -570.440430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.440430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644867 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.001 local terms energy: -151.727563 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -570.407961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.407961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.861516 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -162.799 Base-Backbone interact. energy: 0.205 local terms energy: -152.180970 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -561.362774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.362774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.543557 (E_RNA) where: Base-Base interactions energy: -407.188 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.907 local terms energy: -154.002347 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -559.958364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.958364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.108755 (E_RNA) where: Base-Base interactions energy: -403.088 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.003 local terms energy: -157.017925 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -558.138358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.314179 (E_RNA) where: Base-Base interactions energy: -401.794 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.858 local terms energy: -155.662166 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -530.447875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.447875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.765576 (E_RNA) where: Base-Base interactions energy: -386.001 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.176 local terms energy: -144.588178 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -537.174668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.174668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.890926 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.041 local terms energy: -135.836153 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -515.243548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.243548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.957012 (E_RNA) where: Base-Base interactions energy: -383.219 where: short stacking energy: -145.344 Base-Backbone interact. energy: -0.085 local terms energy: -133.079752 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -490.556455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.556455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.242946 (E_RNA) where: Base-Base interactions energy: -369.363 where: short stacking energy: -137.703 Base-Backbone interact. energy: 3.252 local terms energy: -125.131885 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -576.229993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.304532 (E_RNA) where: Base-Base interactions energy: -416.257 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.001 local terms energy: -160.047230 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -577.101324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.101324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.312879 (E_RNA) where: Base-Base interactions energy: -409.381 where: short stacking energy: -160.895 Base-Backbone interact. energy: 0.250 local terms energy: -168.181730 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -566.355782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.355782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.738489 (E_RNA) where: Base-Base interactions energy: -405.551 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.327 local terms energy: -160.860638 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -568.093334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.093334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.412776 (E_RNA) where: Base-Base interactions energy: -413.708 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.043 local terms energy: -154.661820 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -547.666420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.666420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.922882 (E_RNA) where: Base-Base interactions energy: -395.436 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.002 local terms energy: -152.484942 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -45.585 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: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -553.735648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.735648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.310247 (E_RNA) where: Base-Base interactions energy: -393.471 where: short stacking energy: -149.398 Base-Backbone interact. energy: -0.013 local terms energy: -160.825737 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -44.629 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: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -536.997237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.997237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.727041 (E_RNA) where: Base-Base interactions energy: -396.185 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.002 local terms energy: -141.540408 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -523.792594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.792594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.966883 (E_RNA) where: Base-Base interactions energy: -381.960 where: short stacking energy: -142.196 Base-Backbone interact. energy: -0.084 local terms energy: -141.922643 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -43.221 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: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -515.833136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.833136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.191727 (E_RNA) where: Base-Base interactions energy: -372.773 where: short stacking energy: -150.219 Base-Backbone interact. energy: -0.591 local terms energy: -143.828138 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -493.267656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.267656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.647372 (E_RNA) where: Base-Base interactions energy: -385.912 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.009 local terms energy: -113.243529 where: bonds (distance) C4'-P energy: -7.607 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.518 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -589.432050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.432050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.530202 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.122 local terms energy: -170.806877 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -573.707246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.858354 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.000 local terms energy: -158.751025 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -556.725826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.725826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.755584 (E_RNA) where: Base-Base interactions energy: -414.382 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.250 local terms energy: -142.123941 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -552.607449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.607449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.768654 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.009 local terms energy: -148.352562 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -49.640 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: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -549.494811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.494811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.714272 (E_RNA) where: Base-Base interactions energy: -399.912 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.006 local terms energy: -150.180007 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -531.977400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.977400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.449337 (E_RNA) where: Base-Base interactions energy: -389.340 where: short stacking energy: -147.131 Base-Backbone interact. energy: -1.020 local terms energy: -142.089063 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -551.017989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.017989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.194586 (E_RNA) where: Base-Base interactions energy: -399.830 where: short stacking energy: -159.425 Base-Backbone interact. energy: 1.675 local terms energy: -153.039671 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -506.869004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.869004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.805667 (E_RNA) where: Base-Base interactions energy: -371.994 where: short stacking energy: -140.586 Base-Backbone interact. energy: -0.134 local terms energy: -135.677878 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -530.963801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.963801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.125447 (E_RNA) where: Base-Base interactions energy: -394.121 where: short stacking energy: -151.964 Base-Backbone interact. energy: -0.003 local terms energy: -137.000911 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -44.664 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: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -480.611397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.611397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.908525 (E_RNA) where: Base-Base interactions energy: -363.467 where: short stacking energy: -130.635 Base-Backbone interact. energy: -0.038 local terms energy: -117.403759 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -38.502 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: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -581.521410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.521410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.729474 (E_RNA) where: Base-Base interactions energy: -422.205 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.006 local terms energy: -159.517904 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -577.009481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.009481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.392794 (E_RNA) where: Base-Base interactions energy: -417.601 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.060 local terms energy: -159.731239 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -553.967157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.967157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.172646 (E_RNA) where: Base-Base interactions energy: -402.305 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.020 local terms energy: -151.847124 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -545.408346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.408346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.765724 (E_RNA) where: Base-Base interactions energy: -392.261 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.001 local terms energy: -153.503946 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -552.032240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.032240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.180332 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.001 local terms energy: -148.767445 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -47.522 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: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -544.655095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.655095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.065189 (E_RNA) where: Base-Base interactions energy: -395.946 where: short stacking energy: -154.771 Base-Backbone interact. energy: -0.476 local terms energy: -150.024507 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -529.143648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.143648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.637922 (E_RNA) where: Base-Base interactions energy: -398.735 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.035 local terms energy: -130.868163 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -41.988 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: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -526.273748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.273748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.325076 (E_RNA) where: Base-Base interactions energy: -381.620 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.015 local terms energy: -144.689459 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -46.008 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: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -508.426753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.426753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.026271 (E_RNA) where: Base-Base interactions energy: -377.072 where: short stacking energy: -141.553 Base-Backbone interact. energy: -0.100 local terms energy: -133.138937 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -514.226814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.226814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.773285 (E_RNA) where: Base-Base interactions energy: -367.078 where: short stacking energy: -135.025 Base-Backbone interact. energy: -0.378 local terms energy: -147.317584 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -43.692 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: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -590.955386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.955386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114816 (E_RNA) where: Base-Base interactions energy: -419.452 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.001 local terms energy: -171.662289 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -573.414139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.414139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.473886 (E_RNA) where: Base-Base interactions energy: -408.413 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.002 local terms energy: -167.462078 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -548.992835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.992835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.490993 (E_RNA) where: Base-Base interactions energy: -400.806 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.619 local terms energy: -148.066705 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -539.529749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.529749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.803112 (E_RNA) where: Base-Base interactions energy: -390.836 where: short stacking energy: -148.827 Base-Backbone interact. energy: -0.044 local terms energy: -150.037266 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -567.463872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.463872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.599793 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.001 local terms energy: -162.647430 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -48.986 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: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -542.129651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.129651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.237356 (E_RNA) where: Base-Base interactions energy: -394.619 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.247 local terms energy: -147.371229 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -45.789 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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -540.258079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.258079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.539973 (E_RNA) where: Base-Base interactions energy: -388.213 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.079 local terms energy: -153.150538 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -524.833307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.833307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.403640 (E_RNA) where: Base-Base interactions energy: -382.981 where: short stacking energy: -147.752 Base-Backbone interact. energy: -0.012 local terms energy: -145.587768 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -520.520365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.520365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.120103 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -146.865 Base-Backbone interact. energy: -0.007 local terms energy: -146.978073 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -514.362215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.362215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.346784 (E_RNA) where: Base-Base interactions energy: -384.588 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.007 local terms energy: -132.912625 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -584.745503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.745503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.832862 (E_RNA) where: Base-Base interactions energy: -419.834 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.077 local terms energy: -164.922625 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -575.888019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.888019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.068645 (E_RNA) where: Base-Base interactions energy: -411.175 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.020 local terms energy: -164.873701 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -551.283930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.283930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.766082 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.003 local terms energy: -149.205714 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -550.121569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.121569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.285987 (E_RNA) where: Base-Base interactions energy: -396.734 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.012 local terms energy: -153.539150 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -542.002922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.002922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.231482 (E_RNA) where: Base-Base interactions energy: -387.297 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.003 local terms energy: -154.931863 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -537.068646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.068646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.333261 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -147.746 Base-Backbone interact. energy: -0.005 local terms energy: -147.740630 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -520.520195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.520195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.228167 (E_RNA) where: Base-Base interactions energy: -377.144 where: short stacking energy: -147.385 Base-Backbone interact. energy: -0.762 local terms energy: -143.804163 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -519.021727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.021727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.252366 (E_RNA) where: Base-Base interactions energy: -373.112 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.001 local terms energy: -147.656383 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -515.837647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.837647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.403764 (E_RNA) where: Base-Base interactions energy: -382.652 where: short stacking energy: -145.807 Base-Backbone interact. energy: -0.009 local terms energy: -133.741959 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -46.870 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: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -498.408721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.408721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.691170 (E_RNA) where: Base-Base interactions energy: -374.350 where: short stacking energy: -148.097 Base-Backbone interact. energy: -0.487 local terms energy: -124.969802 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -575.621625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.621625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.918719 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.001 local terms energy: -157.304018 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -565.837035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.837035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.991068 (E_RNA) where: Base-Base interactions energy: -411.701 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.028 local terms energy: -154.262574 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -573.176338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.176338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.372862 (E_RNA) where: Base-Base interactions energy: -410.208 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.007 local terms energy: -163.158544 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -49.398 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: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -549.317647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.317647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.494174 (E_RNA) where: Base-Base interactions energy: -398.787 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.270 local terms energy: -150.437756 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -542.352266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.352266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.659910 (E_RNA) where: Base-Base interactions energy: -385.265 where: short stacking energy: -148.673 Base-Backbone interact. energy: -0.001 local terms energy: -158.395235 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -534.888433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.888433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.233163 (E_RNA) where: Base-Base interactions energy: -395.674 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.284 local terms energy: -139.275800 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -44.803 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: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -523.598495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.598495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.640456 (E_RNA) where: Base-Base interactions energy: -396.889 where: short stacking energy: -149.490 Base-Backbone interact. energy: 1.793 local terms energy: -128.544374 where: bonds (distance) C4'-P energy: -8.261 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -42.288 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: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -523.306730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.306730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.373090 (E_RNA) where: Base-Base interactions energy: -384.979 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.001 local terms energy: -139.393470 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -524.817556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.817556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.188666 (E_RNA) where: Base-Base interactions energy: -386.018 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.108 local terms energy: -139.298133 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -501.114147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.114147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.158451 (E_RNA) where: Base-Base interactions energy: -363.909 where: short stacking energy: -140.360 Base-Backbone interact. energy: -0.010 local terms energy: -138.239458 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 1.044 (S_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: 468 Temperature: 0.900000 Total energy: -585.467698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.467698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.640851 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.002 local terms energy: -169.325721 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -570.129826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.129826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.762723 (E_RNA) where: Base-Base interactions energy: -408.583 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.002 local terms energy: -162.178415 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.130 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: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -562.298203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.298203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.478336 (E_RNA) where: Base-Base interactions energy: -406.069 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.007 local terms energy: -156.403231 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -546.414973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.414973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.724354 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.004 local terms energy: -134.088196 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -43.157 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: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -550.870590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.870590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.191444 (E_RNA) where: Base-Base interactions energy: -398.523 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.052 local terms energy: -152.617142 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -43.611 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: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -536.841883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.841883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.852672 (E_RNA) where: Base-Base interactions energy: -398.766 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.001 local terms energy: -140.891588 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.805 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -538.043443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.043443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.410529 (E_RNA) where: Base-Base interactions energy: -386.036 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.280 local terms energy: -152.094062 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -518.806577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.806577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.276941 (E_RNA) where: Base-Base interactions energy: -385.105 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.068 local terms energy: -134.103697 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -41.562 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: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -528.140545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.140545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.600811 (E_RNA) where: Base-Base interactions energy: -379.090 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.632 local terms energy: -149.247168 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -511.080835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.080835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.572073 (E_RNA) where: Base-Base interactions energy: -383.437 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.003 local terms energy: -128.131909 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -43.985 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)